 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.25  17:56:01
 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   =  643.3    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+46 mass=  -0.592E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


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

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


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


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


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

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

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


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


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


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

   base      :      30000. kBytes
   nonlr-proj:       7632. kBytes
   fftplans  :       4204. kBytes
   grid      :       7601. kBytes
   one-center:         52. kBytes
   wavefun   :       2842. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 51
  (NGX  =216   NGY  =216   NGZ  =216)
  gives a total of 143259 points

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


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


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


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


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

    FEWALD:  cpu time      0.0106: real time      0.0107


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


    POTLOK:  cpu time      0.0924: real time      0.0953
    SETDIJ:  cpu time      0.0213: real time      0.0276
     EDDAV:  cpu time      2.4348: real time      2.4587
       DOS:  cpu time      0.0037: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      2.5523: real time      2.5863

 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      2.9756: real time      2.9999
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9762: real time      3.0005

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

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

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


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




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


     EDDAV:  cpu time      2.7412: real time      2.7648
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7422: real time      2.7658

 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      2.9481: real time      2.9724
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9491: real time      2.9734

 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      2.8782: real time      2.9009
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0780: real time      0.0785
    MIXING:  cpu time      0.0104: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time      2.9675: real time      3.0052

 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      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3025: real time      0.3052
  RMM-DIIS:  cpu time      1.4856: real time      1.4980
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0250: real time      2.0419

 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      0.0675: real time      0.0681
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2917: real time      0.2943
  RMM-DIIS:  cpu time      1.4563: real time      1.4689
    ORTHCH:  cpu time      0.0720: real time      0.0724
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9845: real time      2.0013

 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   =     93953.96966353   -90656.76994772
  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      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0186: real time      0.0186
    EDDIAG:  cpu time      0.2866: real time      0.2888
  RMM-DIIS:  cpu time      1.4665: real time      1.4791
    ORTHCH:  cpu time      0.0732: real time      0.0738
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9904: real time      2.0071

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11729.00535849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.03017963
  PAW double counting   =    118567.34657063  -115289.35946213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3624.49423170
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.59343832 eV

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


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




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


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2852: real time      0.2875
  RMM-DIIS:  cpu time      1.5901: real time      1.6056
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1118: real time      2.1313

 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   =    128028.56030703  -124757.70730825
  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      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2863: real time      0.2886
  RMM-DIIS:  cpu time      1.5467: real time      1.5624
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0681: real time      2.0879

 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   =    126134.77935425  -122862.70888026
  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      0.1215: real time      0.1295
    SETDIJ:  cpu time      0.0182: real time      0.0203
    EDDIAG:  cpu time      0.2838: real time      0.2863
  RMM-DIIS:  cpu time      1.4691: real time      1.4834
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0414: real time      2.0695

 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   =    -11770.92978015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.88994970
  PAW double counting   =    127940.04888651  -124668.78445770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3582.12053054
  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      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2848: real time      0.2874
  RMM-DIIS:  cpu time      1.5453: real time      1.5601
    ORTHCH:  cpu time      0.0791: real time      0.0797
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0719: real time      2.0911

 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   =    127629.46215169  -124357.96438961
  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      0.0870: real time      0.0879
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2847: real time      0.2874
  RMM-DIIS:  cpu time      1.4755: real time      1.4894
    ORTHCH:  cpu time      0.0744: real time      0.0750
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0199: real time      2.0385

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11804.44966054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38669178
  PAW double counting   =    127654.18852739  -124382.78756451
  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      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2828: real time      0.2854
  RMM-DIIS:  cpu time      1.5997: real time      1.6157
    ORTHCH:  cpu time      0.0715: real time      0.0721
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1177: real time      2.1383

 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   =    127597.06055651  -124325.60667907
  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      0.0722: real time      0.0956
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.4452: real time      1.4574
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9664: real time      2.0053

 eigenvalue-minimisations  :  1466
 total energy-change (2. order) : 0.4674970E-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   =    -11801.28301683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.07966456
  PAW double counting   =    127580.56239968  -124309.09479250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3554.13736020
  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      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2866: real time      0.2888
  RMM-DIIS:  cpu time      1.2182: real time      1.2285
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6615: real time      1.6752

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11800.27309512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98153764
  PAW double counting   =    127561.85396038  -124290.36763038
  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
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    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
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    617       6.9402      0.00000
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    620       6.9402      0.00000
    621       6.9403      0.00000
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    623       7.0327      0.00000
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    626       7.1724      0.00000
    627       7.1724      0.00000
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    629       7.1724      0.00000
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    651       7.9264      0.00000
    652       7.9268      0.00000
    653       7.9287      0.00000
    654       7.9292      0.00000
    655       8.0227      0.00000
    656       8.0229      0.00000
    657       8.0230      0.00000
    658       8.0231      0.00000
    659       8.0232      0.00000
    660       8.0232      0.00000
    661       8.0233      0.00000
    662       8.0236      0.00000
    663       8.0237      0.00000
    664       8.0241      0.00000
    665       8.0243      0.00000
    666       8.0253      0.00000
    667       8.0714      0.00000
    668       8.0716      0.00000
    669       8.0717      0.00000
    670       8.0719      0.00000
    671       8.0721      0.00000
    672       8.0723      0.00000
    673       8.0728      0.00000
    674       8.0730      0.00000
    675       8.0737      0.00000
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    679       8.2446      0.00000
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    682       8.2451      0.00000
    683       8.2455      0.00000
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    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
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    704       8.4492      0.00000
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    706       8.4503      0.00000
    707       8.4507      0.00000
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    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      0.0912: real time      0.0917
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8362: real time      0.8419
    FORCOR:  cpu time      0.1497: real time      0.1504
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0019: real time      0.0020
    OFIELD:  cpu time      0.0001: real time      0.0001

 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      0.1327: real time      0.1338


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


 stress matrix after NEB 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 =         712561405                0                0
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0038: real time      0.0317

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.984272  see above
  kinetic energy EKIN   =        24.861330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  643.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122942 eV

  maximum distance moved by ions :      0.47E-02

    WAVPRE:  cpu time      0.0669: real time      0.0742
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135682.27 KBytes
  max/ min on nodes  :       7004.45       4277.64

    ORTHCH:  cpu time      0.2884: real time      0.2906
     LOOP+:  cpu time     38.0013: real time     38.4224


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


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0184: real time      0.0184
     EDDAV:  cpu time      2.6422: real time      2.6637
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0795: real time      0.0799
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8095: real time      2.8324

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6608629E-01  (-0.9724572E-01)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6673904 magnetization 

  free energy =  -0.182291815526E+04  energy without entropy=  -0.182291815526E+04


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




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


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.4593: real time      1.4715
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9871: real time      2.0033

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1936282E-02  (-0.5795318E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6704344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1942
  1.1942

  free energy =  -0.182292009154E+04  energy without entropy=  -0.182292009154E+04


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




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


    POTLOK:  cpu time      0.0660: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2864: real time      0.2888
  RMM-DIIS:  cpu time      1.5594: real time      1.5727
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0792: real time      2.0973

 eigenvalue-minimisations  :  1615
 total energy-change (2. order) : 0.8564333E-03  (-0.8815877E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6722150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6510
  1.0740  2.2280

  free energy =  -0.182291923511E+04  energy without entropy=  -0.182291923511E+04


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




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


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2834: real time      0.2856
  RMM-DIIS:  cpu time      1.4344: real time      1.4465
    ORTHCH:  cpu time      0.0698: real time      0.0704
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1121: real time      0.1128
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.9906: real time      2.0071

 eigenvalue-minimisations  :  1447
 total energy-change (2. order) : 0.3002984E-03  (-0.3187973E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6723501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4016
  2.1098  1.0475  1.0475

  free energy =  -0.182291893481E+04  energy without entropy=  -0.182291893481E+04


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




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


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2865: real time      0.2888
  RMM-DIIS:  cpu time      1.2772: real time      1.2876
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7225: real time      1.7364

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) : 0.1026072E-04  (-0.7209651E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6723501 magnetization 

  free energy =  -0.182291892455E+04  energy without entropy=  -0.182291892455E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7994: real time      0.8050
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.91892455 eV

  energy  without entropy=    -1822.91892455  energy(sigma->0) =    -1822.91892455
 
 d Force =-0.6366507E-01[-0.128E+00, 0.250E-03]  d Energy =-0.6534754E-01 0.168E-02
 d Force =-0.1787408E+00[-0.374E+00, 0.161E-01]  d Ewald  =-0.1841220E+00 0.538E-02


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


    POTLOK:  cpu time      0.0952: real time      0.1098


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.543034    0.105339
  FORCE total and by dimension    1.824521    1.390057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0009: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.918925  see above
  kinetic energy EKIN   =        24.797773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  641.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121152 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 0.997 BETA= 0.000
    WAVPRE:  cpu time      0.2362: real time      0.2688
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135694.42 KBytes
  max/ min on nodes  :       7005.27       4280.81

    ORTHCH:  cpu time      0.2916: real time      0.2938
     LOOP+:  cpu time     12.3606: real time     12.5111


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


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      2.5582: real time      2.5795
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0776: real time      0.0780
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7259: real time      2.7487

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1839008E+00  (-0.2313032E-02)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.6808114 magnetization 

  free energy =  -0.182273503397E+04  energy without entropy=  -0.182273503397E+04


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




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


    POTLOK:  cpu time      0.0874: real time      0.0918
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3007: real time      0.3032
  RMM-DIIS:  cpu time      1.5611: real time      1.5868
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1167: real time      2.1503

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2832842E-02  (-0.3067956E-02)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.6775725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7143
  0.7143

  free energy =  -0.182273786681E+04  energy without entropy=  -0.182273786681E+04


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




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


    POTLOK:  cpu time      0.0716: real time      0.0755
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.4996: real time      1.5132
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0220: real time      2.0428

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3368340E-03  (-0.3528561E-03)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.6752515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2407
  1.2407  1.2407

  free energy =  -0.182273820364E+04  energy without entropy=  -0.182273820364E+04


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




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


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.3256: real time      1.3372
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7643: real time      1.7796

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3231991E-04  (-0.7852601E-04)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.6752515 magnetization 

  free energy =  -0.182273823596E+04  energy without entropy=  -0.182273823596E+04


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




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


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.7987: real time      0.8046
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.73823596 eV

  energy  without entropy=    -1822.73823596  energy(sigma->0) =    -1822.73823596
 
 d Force =-0.1797334E+00[-0.233E+00,-0.127E+00]  d Energy =-0.1806886E+00 0.955E-03
 d Force =-0.5311887E+00[-0.692E+00,-0.370E+00]  d Ewald  =-0.5360530E+00 0.486E-02


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


    POTLOK:  cpu time      0.0932: real time      0.0938


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.884682    0.198813
  FORCE total and by dimension    3.443550    2.495448
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0009: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.738236  see above
  kinetic energy EKIN   =        24.618322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  636.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.119914 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 3.025 BETA=-2.025
    WAVPRE:  cpu time      0.2509: real time      0.2649
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135696.45 KBytes
  max/ min on nodes  :       7004.11       4282.35

    ORTHCH:  cpu time      0.2873: real time      0.2898
     LOOP+:  cpu time     10.4074: real time     10.5289


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


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      2.6267: real time      2.6497
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0828: real time      0.0833
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8003: real time      2.8248

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) : 0.2821993E+00  (-0.7026761E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6670529 magnetization 

  free energy =  -0.182245600433E+04  energy without entropy=  -0.182245600433E+04


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




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


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4727: real time      1.4860
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9953: real time      2.0128

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5157008E-02  (-0.5954997E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6770880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8726
  0.8726

  free energy =  -0.182246116133E+04  energy without entropy=  -0.182246116133E+04


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




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


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2812: real time      0.2837
  RMM-DIIS:  cpu time      1.6838: real time      1.6982
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1985: real time      2.2171

 eigenvalue-minimisations  :  1705
 total energy-change (2. order) :-0.9580203E-03  (-0.9530263E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6833420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1260
  1.1260  1.1260

  free energy =  -0.182246211935E+04  energy without entropy=  -0.182246211935E+04


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




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


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2803: real time      0.2825
  RMM-DIIS:  cpu time      1.4202: real time      1.4334
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9344: real time      1.9514

 eigenvalue-minimisations  :  1395
 total energy-change (2. order) :-0.1151305E-03  (-0.1638713E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6807043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2929
  2.0336  1.1464  0.6987

  free energy =  -0.182246223449E+04  energy without entropy=  -0.182246223449E+04


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




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


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.0706: real time      1.0798
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5105: real time      1.5233

 eigenvalue-minimisations  :  1029
 total energy-change (2. order) :-0.3444460E-04  (-0.3501923E-04)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6807043 magnetization 

  free energy =  -0.182246226893E+04  energy without entropy=  -0.182246226893E+04


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




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


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8124: real time      0.8182
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.46226893 eV

  energy  without entropy=    -1822.46226893  energy(sigma->0) =    -1822.46226893
 
 d Force =-0.2747899E+00[-0.320E+00,-0.230E+00]  d Energy =-0.2759670E+00 0.118E-02
 d Force =-0.8092415E+00[-0.938E+00,-0.681E+00]  d Ewald  =-0.8135547E+00 0.431E-02


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


    POTLOK:  cpu time      0.0947: 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     4.144982    0.289182
  FORCE total and by dimension    5.008784    3.398495
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0009: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.462269  see above
  kinetic energy EKIN   =        24.343990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  629.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118279 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 2.565 BETA=-1.564
    WAVPRE:  cpu time      0.2547: real time      0.2886
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135701.80 KBytes
  max/ min on nodes  :       7003.59       4282.64

    ORTHCH:  cpu time      0.2875: real time      0.2896
     LOOP+:  cpu time     12.2354: real time     12.3756


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


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0196: real time      0.0198
     EDDAV:  cpu time      2.7009: real time      2.7226
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.8663: real time      2.8895

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) : 0.3552777E+00  (-0.2961565E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6779562 magnetization 

  free energy =  -0.182210695678E+04  energy without entropy=  -0.182210695678E+04


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




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


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.4792: real time      1.4912
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9983: real time      2.0145

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2239011E-02  (-0.2464860E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6829002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  0.7539

  free energy =  -0.182210919579E+04  energy without entropy=  -0.182210919579E+04


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




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


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.6333: real time      1.6471
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1515: real time      2.1693

 eigenvalue-minimisations  :  1667
 total energy-change (2. order) :-0.3588507E-03  (-0.4451808E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6866888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3180
  1.3180  1.3180

  free energy =  -0.182210955464E+04  energy without entropy=  -0.182210955464E+04


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




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


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.2913: real time      1.3019
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8088: real time      1.8233

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3979907E-04  (-0.1230807E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6847605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1657
  1.7302  1.1983  0.5686

  free energy =  -0.182210959444E+04  energy without entropy=  -0.182210959444E+04


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




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


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.0263: real time      1.0349
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4650: real time      1.4770

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1094217E-04  (-0.2317109E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6847605 magnetization 

  free energy =  -0.182210960538E+04  energy without entropy=  -0.182210960538E+04


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




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


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8148: real time      0.8312
    FORCOR:  cpu time      0.1235: real time      0.1240
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1822.10960538 eV

  energy  without entropy=    -1822.10960538  energy(sigma->0) =    -1822.10960538
 
 d Force =-0.3515770E+00[-0.390E+00,-0.313E+00]  d Energy =-0.3526635E+00 0.109E-02
 d Force =-0.1012748E+01[-0.111E+01,-0.915E+00]  d Ewald  =-0.1016483E+01 0.373E-02


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


    POTLOK:  cpu time      0.0921: 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     5.389329    0.380619
  FORCE total and by dimension    6.592508    4.141604
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.109605  see above
  kinetic energy EKIN   =        23.993079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  620.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.116527 eV

  maximum distance moved by ions :      0.45E-02

 Prediction of Wavefunctions ALPHA= 2.399 BETA=-1.399
    WAVPRE:  cpu time      0.2558: real time      0.2928
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135704.85 KBytes
  max/ min on nodes  :       7002.92       4282.78

    ORTHCH:  cpu time      0.2839: real time      0.2860
     LOOP+:  cpu time     12.0828: real time     12.2282


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


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      2.8479: real time      2.8707
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0762: real time      0.0767
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0130: real time      3.0373

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.4128584E+00  (-0.2073359E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6927166 magnetization 

  free energy =  -0.182169673606E+04  energy without entropy=  -0.182169673606E+04


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




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


    POTLOK:  cpu time      0.0885: real time      0.0892
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2833: real time      0.2858
  RMM-DIIS:  cpu time      1.4749: real time      1.4873
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0140: real time      2.0306

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2181722E-02  (-0.2262118E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6933044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7427
  0.7427

  free energy =  -0.182169891778E+04  energy without entropy=  -0.182169891778E+04


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




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


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.6228: real time      1.6367
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1387: real time      2.1565

 eigenvalue-minimisations  :  1643
 total energy-change (2. order) :-0.4280684E-03  (-0.4328145E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6934180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0191
  1.0191  1.0191

  free energy =  -0.182169934585E+04  energy without entropy=  -0.182169934585E+04


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




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


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.1474: real time      1.1578
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5889: real time      1.6027

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.2626018E-04  (-0.6531423E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6934180 magnetization 

  free energy =  -0.182169937211E+04  energy without entropy=  -0.182169937211E+04


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




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


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8016: real time      0.8072
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1821.69937211 eV

  energy  without entropy=    -1821.69937211  energy(sigma->0) =    -1821.69937211
 
 d Force =-0.4093067E+00[-0.441E+00,-0.378E+00]  d Energy =-0.4102333E+00 0.927E-03
 d Force =-0.1143743E+01[-0.121E+01,-0.107E+01]  d Ewald  =-0.1146854E+01 0.311E-02


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


    POTLOK:  cpu time      0.0933: real time      0.0939


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.613036    0.471610
  FORCE total and by dimension    8.168528    4.743106
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.699372  see above
  kinetic energy EKIN   =        23.584636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  610.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114736 eV

  maximum distance moved by ions :      0.45E-02

 Prediction of Wavefunctions ALPHA= 2.294 BETA=-1.293
    WAVPRE:  cpu time      0.2584: real time      0.2989
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135716.27 KBytes
  max/ min on nodes  :       7001.80       4282.67

    ORTHCH:  cpu time      0.2885: real time      0.2906
     LOOP+:  cpu time     10.5428: real time     10.6697


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


    POTLOK:  cpu time      0.0703: real time      0.0712
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time      3.2828: real time      3.3085
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0786: real time      0.0791
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.4552: real time      3.4825

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) : 0.4539530E+00  (-0.2084537E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.6963045 magnetization 

  free energy =  -0.182124539283E+04  energy without entropy=  -0.182124539283E+04


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




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


    POTLOK:  cpu time      0.0668: real time      0.0683
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2836: real time      0.2859
  RMM-DIIS:  cpu time      1.4748: real time      1.4874
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9926: real time      2.0101

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6503374E-02  (-0.6817971E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.6992691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8973
  0.8973

  free energy =  -0.182125189620E+04  energy without entropy=  -0.182125189620E+04


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




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


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.6110: real time      1.6249
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1268: real time      2.1447

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) :-0.9083202E-03  (-0.8314713E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7009952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0635
  1.0635  1.0635

  free energy =  -0.182125280452E+04  energy without entropy=  -0.182125280452E+04


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




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


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2805: real time      0.2826
  RMM-DIIS:  cpu time      1.2423: real time      1.2532
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7558: real time      1.7705

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.1265556E-03  (-0.1267373E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7005872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2184
  1.5020  1.5020  0.6512

  free energy =  -0.182125293108E+04  energy without entropy=  -0.182125293108E+04


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1048: real time      0.1056
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.0809: real time      1.0902
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5607: real time      1.5737

 eigenvalue-minimisations  :   994
 total energy-change (2. order) :-0.3384471E-04  (-0.2791578E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7005872 magnetization 

  free energy =  -0.182125296492E+04  energy without entropy=  -0.182125296492E+04


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




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


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8011: real time      0.8067
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1821.25296492 eV

  energy  without entropy=    -1821.25296492  energy(sigma->0) =    -1821.25296492
 
 d Force =-0.4456674E+00[-0.470E+00,-0.422E+00]  d Energy =-0.4464072E+00 0.740E-03
 d Force =-0.1207030E+01[-0.125E+01,-0.116E+01]  d Ewald  =-0.1209432E+01 0.240E-02


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


    POTLOK:  cpu time      0.0932: real time      0.0938


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.771706    0.557840
  FORCE total and by dimension    9.662072    5.689698
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.252965  see above
  kinetic energy EKIN   =        23.139955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  598.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113010 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 2.213 BETA=-1.212
    WAVPRE:  cpu time      0.2552: real time      0.2928
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135712.89 KBytes
  max/ min on nodes  :       6998.05       4282.39

    ORTHCH:  cpu time      0.2899: real time      0.2920
     LOOP+:  cpu time     12.6783: real time     12.8198


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


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      2.8597: real time      2.8824
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0236: real time      3.0478

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.4622400E+00  (-0.1561019E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7055271 magnetization 

  free energy =  -0.182079069109E+04  energy without entropy=  -0.182079069109E+04


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




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


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.4711: real time      1.4836
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9901: real time      2.0065

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1617882E-02  (-0.1683588E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7085293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8347
  0.8347

  free energy =  -0.182079230897E+04  energy without entropy=  -0.182079230897E+04


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




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


    POTLOK:  cpu time      0.0953: real time      0.1019
    SETDIJ:  cpu time      0.0381: real time      0.0442
    EDDIAG:  cpu time      0.3363: real time      0.3396
  RMM-DIIS:  cpu time      1.5491: real time      1.5627
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1675: real time      2.1980

 eigenvalue-minimisations  :  1577
 total energy-change (2. order) :-0.2474189E-03  (-0.2962407E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7104065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1223
  1.1223  1.1223

  free energy =  -0.182079255639E+04  energy without entropy=  -0.182079255639E+04


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




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


    POTLOK:  cpu time      0.0692: real time      0.0709
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2866: real time      0.2890
  RMM-DIIS:  cpu time      1.1234: real time      1.1332
    ORTHCH:  cpu time      0.0763: real time      0.0768
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.5749: real time      1.5894

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) :-0.2325208E-04  (-0.5901432E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7104065 magnetization 

  free energy =  -0.182079257964E+04  energy without entropy=  -0.182079257964E+04


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




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


    CHARGE:  cpu time      0.1163: real time      0.1170
    FORLOC:  cpu time      0.0684: real time      0.0686
    FORNL :  cpu time      0.8246: real time      0.8307
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1820.79257964 eV

  energy  without entropy=    -1820.79257964  energy(sigma->0) =    -1820.79257964
 
 d Force =-0.4596934E+00[-0.477E+00,-0.443E+00]  d Energy =-0.4603853E+00 0.692E-03
 d Force =-0.1212405E+01[-0.124E+01,-0.118E+01]  d Ewald  =-0.1213979E+01 0.157E-02


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


    POTLOK:  cpu time      0.0921: real time      0.0926


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.799612    0.632929
  FORCE total and by dimension   10.962656    6.686307
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.792580  see above
  kinetic energy EKIN   =        22.681209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  586.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111370 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 2.141 BETA=-1.141
    WAVPRE:  cpu time      0.2492: real time      0.2609
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135705.90 KBytes
  max/ min on nodes  :       6996.45       4282.77

    ORTHCH:  cpu time      0.2856: real time      0.2880
     LOOP+:  cpu time     10.6177: real time     10.7308


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


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0190
     EDDAV:  cpu time      3.0932: real time      3.1191
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0792: real time      0.0797
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.2605: real time      3.2880

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.4581449E+00  (-0.1476424E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7141809 magnetization 

  free energy =  -0.182033441153E+04  energy without entropy=  -0.182033441153E+04


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




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


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2879: real time      0.2908
  RMM-DIIS:  cpu time      1.4659: real time      1.4785
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9881: real time      2.0054

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.3747732E-02  (-0.3773462E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7169814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  0.7801

  free energy =  -0.182033815926E+04  energy without entropy=  -0.182033815926E+04


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




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


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0184: real time      0.0185
    EDDIAG:  cpu time      0.2966: real time      0.2991
  RMM-DIIS:  cpu time      1.6196: real time      1.6335
    ORTHCH:  cpu time      0.1182: real time      0.1187
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1996: real time      2.2179

 eigenvalue-minimisations  :  1631
 total energy-change (2. order) :-0.5748889E-03  (-0.5113774E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7186452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0282
  1.0282  1.0282

  free energy =  -0.182033873415E+04  energy without entropy=  -0.182033873415E+04


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




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


    POTLOK:  cpu time      0.0972: real time      0.0980
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3219: real time      0.3243
  RMM-DIIS:  cpu time      1.1723: real time      1.1837
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6825: real time      1.6978

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.7937137E-04  (-0.7444526E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7186452 magnetization 

  free energy =  -0.182033881352E+04  energy without entropy=  -0.182033881352E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8007: real time      0.8064
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1820.33881352 eV

  energy  without entropy=    -1820.33881352  energy(sigma->0) =    -1820.33881352
 
 d Force =-0.4532465E+00[-0.464E+00,-0.442E+00]  d Energy =-0.4537661E+00 0.520E-03
 d Force =-0.1176544E+01[-0.120E+01,-0.116E+01]  d Ewald  =-0.1177179E+01 0.635E-03


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


    POTLOK:  cpu time      0.0925: real time      0.0931


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.608173    0.690319
  FORCE total and by dimension   11.956672    7.471227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.338814  see above
  kinetic energy EKIN   =        22.228676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  575.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110138 eV

  maximum distance moved by ions :      0.43E-02

 Prediction of Wavefunctions ALPHA= 2.077 BETA=-1.077
    WAVPRE:  cpu time      0.2373: real time      0.2749
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135709.34 KBytes
  max/ min on nodes  :       6995.16       4283.15

    ORTHCH:  cpu time      0.2870: real time      0.2892
     LOOP+:  cpu time     10.8955: real time     11.0297


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


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      2.7671: real time      2.7894
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0785
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9348: real time      2.9587

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.4345696E+00  (-0.1647615E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7239931 magnetization 

  free energy =  -0.181990416451E+04  energy without entropy=  -0.181990416451E+04


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




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


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2853
  RMM-DIIS:  cpu time      1.4730: real time      1.4858
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0193: real time      0.0194
    CHARGE:  cpu time      0.0902: real time      0.0907
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0244: real time      2.0416

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1695716E-02  (-0.1737616E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7250721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9147
  0.9147

  free energy =  -0.181990586023E+04  energy without entropy=  -0.181990586023E+04


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




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


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.5621: real time      1.5760
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0808: real time      2.0988

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.3743648E-03  (-0.3488484E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7265485 magnetization 

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

  free energy =  -0.181990623459E+04  energy without entropy=  -0.181990623459E+04


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




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


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.0859: real time      1.0961
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5326: real time      1.5463

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.5185262E-04  (-0.5551103E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7265485 magnetization 

  free energy =  -0.181990628645E+04  energy without entropy=  -0.181990628645E+04


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




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


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7989: real time      0.8050
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1819.90628645 eV

  energy  without entropy=    -1819.90628645  energy(sigma->0) =    -1819.90628645
 
 d Force =-0.4325730E+00[-0.441E+00,-0.424E+00]  d Energy =-0.4325271E+00-0.460E-04
 d Force =-0.1123276E+01[-0.114E+01,-0.110E+01]  d Ewald  =-0.1122927E+01-0.349E-03


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


    POTLOK:  cpu time      0.0907: 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    10.148907    0.726146
  FORCE total and by dimension   12.577211    7.981543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.906286  see above
  kinetic energy EKIN   =        21.796416
  kin. lattice  EKIN_LAT=         0.000000  (temperature  563.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109870 eV

  maximum distance moved by ions :      0.42E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   610.742
 mean temperature <T/S>/<1/S>  :   610.742

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.018
    WAVPRE:  cpu time      0.2626: real time      0.3014
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135712.03 KBytes
  max/ min on nodes  :       6994.19       4282.93

    ORTHCH:  cpu time      0.3324: real time      0.3348
     LOOP+:  cpu time     10.4053: real time     10.5312


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


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0193
     EDDAV:  cpu time      3.0071: real time      3.0320
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1128: real time      0.1138
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.2078: real time      3.2349

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.4086912E+00  (-0.1898359E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.7334858 magnetization 

  free energy =  -0.181949754343E+04  energy without entropy=  -0.181949754343E+04


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




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


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0401: real time      0.0405
    EDDIAG:  cpu time      0.2930: real time      0.2999
  RMM-DIIS:  cpu time      1.4660: real time      1.4808
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0137: real time      2.0374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1713467E-02  (-0.1694137E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.7346805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878

  free energy =  -0.181949925690E+04  energy without entropy=  -0.181949925690E+04


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




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


    POTLOK:  cpu time      0.0657: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2867: real time      0.2889
  RMM-DIIS:  cpu time      1.5504: real time      1.5635
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0706: real time      2.0888

 eigenvalue-minimisations  :  1551
 total energy-change (2. order) :-0.3294702E-03  (-0.3049102E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.7355587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7288
  0.7288  0.7288

  free energy =  -0.181949958637E+04  energy without entropy=  -0.181949958637E+04


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




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


    POTLOK:  cpu time      0.0881: real time      0.0890
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.0572: real time      1.0668
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5184: real time      1.5318

 eigenvalue-minimisations  :  1041
 total energy-change (2. order) :-0.4985166E-04  (-0.4788917E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.7355587 magnetization 

  free energy =  -0.181949963622E+04  energy without entropy=  -0.181949963622E+04


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




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


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.8033: real time      0.8089
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1819.49963622 eV

  energy  without entropy=    -1819.49963622  energy(sigma->0) =    -1819.49963622
 
 d Force =-0.4071323E+00[-0.416E+00,-0.398E+00]  d Energy =-0.4066502E+00-0.482E-03
 d Force =-0.1081282E+01[-0.111E+01,-0.105E+01]  d Ewald  =-0.1080021E+01-0.126E-02


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


    POTLOK:  cpu time      0.0912: real time      0.0921


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.401521    0.740101
  FORCE total and by dimension   12.818922    8.193860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.499636  see above
  kinetic energy EKIN   =        21.389151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  553.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110485 eV

  maximum distance moved by ions :      0.41E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.963
    WAVPRE:  cpu time      0.2633: real time      0.2715
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135720.20 KBytes
  max/ min on nodes  :       6993.30       4283.92

    ORTHCH:  cpu time      0.2875: real time      0.2897
     LOOP+:  cpu time     10.6026: real time     10.7081


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


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      2.9272: real time      2.9506
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0898: real time      3.1148

 eigenvalue-minimisations  :  2076
 total energy-change (2. order) : 0.3878050E+00  (-0.9765049E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.7429956 magnetization 

  free energy =  -0.181911178135E+04  energy without entropy=  -0.181911178135E+04


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




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


    POTLOK:  cpu time      0.0898: real time      0.0906
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2899: real time      0.2923
  RMM-DIIS:  cpu time      1.4639: real time      1.4769
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1083: real time      0.1089
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.0462: real time      2.0636

 eigenvalue-minimisations  :  1503
 total energy-change (2. order) :-0.1312408E-02  (-0.1297863E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.7430126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7355
  0.7355

  free energy =  -0.181911309376E+04  energy without entropy=  -0.181911309376E+04


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




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


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2927: real time      0.2950
  RMM-DIIS:  cpu time      1.5136: real time      1.5265
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0393: real time      2.0562

 eigenvalue-minimisations  :  1457
 total energy-change (2. order) :-0.2267514E-03  (-0.2117922E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.7432592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9224
  0.9224  0.9224

  free energy =  -0.181911332051E+04  energy without entropy=  -0.181911332051E+04


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




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


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2884: real time      0.2907
  RMM-DIIS:  cpu time      1.0749: real time      1.0839
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5202: real time      1.5330

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.3334043E-04  (-0.3688192E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.7432592 magnetization 

  free energy =  -0.181911335385E+04  energy without entropy=  -0.181911335385E+04


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




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


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8008: real time      0.8070
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1819.11335385 eV

  energy  without entropy=    -1819.11335385  energy(sigma->0) =    -1819.11335385
 
 d Force =-0.3869143E+00[-0.400E+00,-0.374E+00]  d Energy =-0.3862824E+00-0.632E-03
 d Force =-0.1078547E+01[-0.113E+01,-0.103E+01]  d Ewald  =-0.1076573E+01-0.197E-02


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


    POTLOK:  cpu time      0.0927: 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    10.414484    0.737250
  FORCE total and by dimension   12.769537    8.135199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.113354  see above
  kinetic energy EKIN   =        21.001755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  543.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111599 eV

  maximum distance moved by ions :      0.41E-02

 Prediction of Wavefunctions ALPHA= 1.911 BETA=-0.913
    WAVPRE:  cpu time      0.2580: real time      0.2670
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135717.30 KBytes
  max/ min on nodes  :       6993.56       4285.83

    ORTHCH:  cpu time      0.2900: real time      0.2923
     LOOP+:  cpu time     10.4836: real time     10.5978


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


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.0235: real time      3.0486
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0877: real time      0.0883
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2014: real time      3.2282

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.3816457E+00  (-0.1545721E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7494012 magnetization 

  free energy =  -0.181873167484E+04  energy without entropy=  -0.181873167484E+04


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




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


    POTLOK:  cpu time      0.0733: real time      0.0740
    SETDIJ:  cpu time      0.0333: real time      0.0335
    EDDIAG:  cpu time      0.4361: real time      0.4387
  RMM-DIIS:  cpu time      1.5000: real time      1.5134
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1923: real time      2.2102

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) :-0.1456603E-02  (-0.1477224E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7513436 magnetization 

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

  free energy =  -0.181873313144E+04  energy without entropy=  -0.181873313144E+04


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




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


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.4320: real time      1.4443
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9484: real time      1.9648

 eigenvalue-minimisations  :  1441
 total energy-change (2. order) :-0.2376011E-03  (-0.2228957E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7527566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8706
  0.8706  0.8706

  free energy =  -0.181873336904E+04  energy without entropy=  -0.181873336904E+04


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




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


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.0850: real time      1.0941
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5237: real time      1.5363

 eigenvalue-minimisations  :  1034
 total energy-change (2. order) :-0.3731117E-04  (-0.4055430E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7527566 magnetization 

  free energy =  -0.181873340635E+04  energy without entropy=  -0.181873340635E+04


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




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


    CHARGE:  cpu time      0.0739: real time      0.0745
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8006: real time      0.8062
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1818.73340635 eV

  energy  without entropy=    -1818.73340635  energy(sigma->0) =    -1818.73340635
 
 d Force =-0.3804441E+00[-0.399E+00,-0.362E+00]  d Energy =-0.3799475E+00-0.497E-03
 d Force =-0.1136873E+01[-0.121E+01,-0.106E+01]  d Ewald  =-0.1134462E+01-0.241E-02


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


    POTLOK:  cpu time      0.0911: 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    10.284352    0.726724
  FORCE total and by dimension   12.587231    7.873786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.733406  see above
  kinetic energy EKIN   =        20.620684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  533.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112722 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.867 BETA=-0.870
    WAVPRE:  cpu time      0.2556: real time      0.2903
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135720.44 KBytes
  max/ min on nodes  :       6993.59       4287.13

    ORTHCH:  cpu time      0.2902: real time      0.2926
     LOOP+:  cpu time     10.6495: real time     10.7709


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


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      2.7447: real time      2.7664
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9075: real time      2.9306

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) : 0.3933007E+00  (-0.1067718E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7613272 magnetization 

  free energy =  -0.181834006836E+04  energy without entropy=  -0.181834006836E+04


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




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


    POTLOK:  cpu time      0.0865: real time      0.0912
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2847
  RMM-DIIS:  cpu time      1.5128: real time      1.5249
    ORTHCH:  cpu time      0.0962: real time      0.0967
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0765: real time      2.0968

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.1722810E-02  (-0.1720033E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7614336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117

  free energy =  -0.181834179117E+04  energy without entropy=  -0.181834179117E+04


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




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


    POTLOK:  cpu time      0.0652: real time      0.0662
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.5086: real time      1.5211
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0236: real time      2.0403

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3027232E-03  (-0.2977870E-03)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7616812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384  0.7384

  free energy =  -0.181834209390E+04  energy without entropy=  -0.181834209390E+04


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




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


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2987: real time      0.3011
  RMM-DIIS:  cpu time      1.0937: real time      1.1029
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5493: real time      1.5622

 eigenvalue-minimisations  :  1034
 total energy-change (2. order) :-0.3814341E-04  (-0.4699744E-04)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7616812 magnetization 

  free energy =  -0.181834213204E+04  energy without entropy=  -0.181834213204E+04


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




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


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8022: real time      0.8082
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0629: real time      0.0631
    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  =     -1818.34213204 eV

  energy  without entropy=    -1818.34213204  energy(sigma->0) =    -1818.34213204
 
 d Force =-0.3917295E+00[-0.417E+00,-0.366E+00]  d Energy =-0.3912743E+00-0.455E-03
 d Force =-0.1267306E+01[-0.137E+01,-0.117E+01]  d Ewald  =-0.1264748E+01-0.256E-02


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


    POTLOK:  cpu time      0.0910: 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    10.133818    0.719313
  FORCE total and by dimension   12.458866    7.509386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.342132  see above
  kinetic energy EKIN   =        20.228400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  523.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113732 eV

  maximum distance moved by ions :      0.39E-02

 Prediction of Wavefunctions ALPHA= 1.831 BETA=-0.836
    WAVPRE:  cpu time      0.2333: real time      0.2717
    FEWALD:  cpu time      0.0096: real time      0.0097

 real space projection operators:
  total allocation   :     135722.27 KBytes
  max/ min on nodes  :       6992.48       4287.90

    ORTHCH:  cpu time      0.2868: real time      0.2894
     LOOP+:  cpu time     10.3186: real time     10.4443


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


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.0077: real time      3.0329
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.1758: real time      3.2025

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.4212466E+00  (-0.1712376E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7699055 magnetization 

  free energy =  -0.181792084726E+04  energy without entropy=  -0.181792084726E+04


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




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


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3344: real time      0.3367
  RMM-DIIS:  cpu time      1.4847: real time      1.4987
    ORTHCH:  cpu time      0.0839: real time      0.0845
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0767: real time      0.0771
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0672: real time      2.0855

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.1655904E-02  (-0.1653829E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7714942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  0.6151

  free energy =  -0.181792250317E+04  energy without entropy=  -0.181792250317E+04


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




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


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2861: real time      0.2898
  RMM-DIIS:  cpu time      1.4533: real time      1.4654
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9732: real time      1.9907

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) :-0.2271687E-03  (-0.2218980E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7727246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  0.7432  0.7432

  free energy =  -0.181792273033E+04  energy without entropy=  -0.181792273033E+04


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




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


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2851: real time      0.2873
  RMM-DIIS:  cpu time      1.0847: real time      1.0941
    ORTHCH:  cpu time      0.0722: real time      0.0727
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5288: real time      1.5418

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3345069E-04  (-0.4093064E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7727246 magnetization 

  free energy =  -0.181792276379E+04  energy without entropy=  -0.181792276379E+04


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




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


    CHARGE:  cpu time      0.0753: real time      0.0758
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8016: real time      0.8071
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1817.92276379 eV

  energy  without entropy=    -1817.92276379  energy(sigma->0) =    -1817.92276379
 
 d Force =-0.4198200E+00[-0.451E+00,-0.389E+00]  d Energy =-0.4193683E+00-0.452E-03
 d Force =-0.1469095E+01[-0.159E+01,-0.135E+01]  d Ewald  =-0.1466631E+01-0.246E-02


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


    POTLOK:  cpu time      0.0911: 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    10.077410    0.724387
  FORCE total and by dimension   12.546746    7.136814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.922764  see above
  kinetic energy EKIN   =        19.808263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  512.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114501 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 1.816 BETA=-0.822
    WAVPRE:  cpu time      0.2514: real time      0.2911
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135724.56 KBytes
  max/ min on nodes  :       6991.89       4288.24

    ORTHCH:  cpu time      0.2887: real time      0.2910
     LOOP+:  cpu time     10.5256: real time     10.6535


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


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      2.8598: real time      2.8830
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0796: real time      0.0802
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0285: real time      3.0534

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) : 0.4616757E+00  (-0.1367025E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.7812052 magnetization 

  free energy =  -0.181746105459E+04  energy without entropy=  -0.181746105459E+04


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




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


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.4642: real time      1.4766
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0770: real time      0.0775
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9809: real time      1.9974

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1765226E-02  (-0.1786457E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.7832482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.181746281981E+04  energy without entropy=  -0.181746281981E+04


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




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


    POTLOK:  cpu time      0.0648: real time      0.0655
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2976: real time      0.3000
  RMM-DIIS:  cpu time      1.4715: real time      1.4839
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0010: real time      2.0176

 eigenvalue-minimisations  :  1458
 total energy-change (2. order) :-0.2291581E-03  (-0.2288767E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.7845562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8678
  0.8678  0.8678

  free energy =  -0.181746304897E+04  energy without entropy=  -0.181746304897E+04


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




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


    POTLOK:  cpu time      0.0726: real time      0.0885
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2835: real time      0.2860
  RMM-DIIS:  cpu time      1.1338: real time      1.1449
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5805: real time      1.6107

 eigenvalue-minimisations  :  1081
 total energy-change (2. order) :-0.4207752E-04  (-0.5104079E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.7845562 magnetization 

  free energy =  -0.181746309105E+04  energy without entropy=  -0.181746309105E+04


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




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


    CHARGE:  cpu time      0.0743: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.8084: real time      0.8152
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0819: real time      0.0823
    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  =     -1817.46309105 eV

  energy  without entropy=    -1817.46309105  energy(sigma->0) =    -1817.46309105
 
 d Force =-0.4600238E+00[-0.495E+00,-0.425E+00]  d Energy =-0.4596727E+00-0.351E-03
 d Force =-0.1731307E+01[-0.188E+01,-0.159E+01]  d Ewald  =-0.1729098E+01-0.221E-02


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


    POTLOK:  cpu time      0.0951: 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    10.196861    0.747269
  FORCE total and by dimension   12.943075    7.493170
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.463091  see above
  kinetic energy EKIN   =        19.348236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  500.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114855 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 1.839 BETA=-0.846
    WAVPRE:  cpu time      0.2446: real time      0.2542
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135727.80 KBytes
  max/ min on nodes  :       6991.68       4290.20

    ORTHCH:  cpu time      0.2899: real time      0.2924
     LOOP+:  cpu time     10.3971: real time     10.5401


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


    POTLOK:  cpu time      0.0675: real time      0.0686
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.9333: real time      3.9643
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0829: real time      0.0834
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1053: real time      4.1379

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) : 0.5080196E+00  (-0.1102136E-02)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.7935377 magnetization 

  free energy =  -0.181695502936E+04  energy without entropy=  -0.181695502936E+04


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




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


    POTLOK:  cpu time      0.0837: real time      0.0862
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.4657: real time      0.4687
  RMM-DIIS:  cpu time      3.3550: real time      3.3731
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0716: real time      4.0961

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1951025E-02  (-0.1968126E-02)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.7959543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7119
  0.7119

  free energy =  -0.181695698038E+04  energy without entropy=  -0.181695698038E+04


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




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


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2847: real time      0.2871
  RMM-DIIS:  cpu time      1.4713: real time      1.4853
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9898: real time      2.0079

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.2414262E-03  (-0.2377954E-03)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.7971123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8751
  0.8751  0.8751

  free energy =  -0.181695722181E+04  energy without entropy=  -0.181695722181E+04


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




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


    POTLOK:  cpu time      0.1454: real time      0.1463
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.1285: real time      1.1379
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6476: real time      1.6608

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.4034577E-04  (-0.4787865E-04)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.7971123 magnetization 

  free energy =  -0.181695726215E+04  energy without entropy=  -0.181695726215E+04


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




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


    CHARGE:  cpu time      0.0763: real time      0.0768
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.9578: real time      0.9641
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1816.95726215 eV

  energy  without entropy=    -1816.95726215  energy(sigma->0) =    -1816.95726215
 
 d Force =-0.5061099E+00[-0.543E+00,-0.469E+00]  d Energy =-0.5058289E+00-0.281E-03
 d Force =-0.2036530E+01[-0.220E+01,-0.188E+01]  d Ewald  =-0.2034657E+01-0.187E-02


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


    POTLOK:  cpu time      0.0922: 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    10.529556    0.788802
  FORCE total and by dimension   13.662447    8.110096
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1816.957262  see above
  kinetic energy EKIN   =        18.842441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  487.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114821 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 1.914 BETA=-0.922
    WAVPRE:  cpu time      0.2793: real time      0.3157
    FEWALD:  cpu time      0.0153: real time      0.0154

 real space projection operators:
  total allocation   :     135723.48 KBytes
  max/ min on nodes  :       6990.84       4291.38

    ORTHCH:  cpu time      0.3075: real time      0.3097
     LOOP+:  cpu time     13.8065: real time     13.9486


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


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.3405: real time      3.3676
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0798: real time      0.0803
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.5092: real time      3.5379

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) : 0.5532115E+00  (-0.1015023E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8089876 magnetization 

  free energy =  -0.181640401026E+04  energy without entropy=  -0.181640401026E+04


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




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


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2908: real time      0.2931
  RMM-DIIS:  cpu time      1.4540: real time      1.4661
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9789: real time      1.9951

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.1339580E-02  (-0.1336533E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8097260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031

  free energy =  -0.181640534984E+04  energy without entropy=  -0.181640534984E+04


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




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


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.4192: real time      1.4320
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9442: real time      1.9611

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1495539E-03  (-0.1501972E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8101336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8501
  0.8501  0.8501

  free energy =  -0.181640549940E+04  energy without entropy=  -0.181640549940E+04


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




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


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3522: real time      0.3551
  RMM-DIIS:  cpu time      1.0797: real time      1.0890
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5891: real time      1.6025

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.2993476E-04  (-0.3316610E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8101336 magnetization 

  free energy =  -0.181640552933E+04  energy without entropy=  -0.181640552933E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8029: real time      0.8088
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1816.40552933 eV

  energy  without entropy=    -1816.40552933  energy(sigma->0) =    -1816.40552933
 
 d Force =-0.5519545E+00[-0.589E+00,-0.515E+00]  d Energy =-0.5517328E+00-0.222E-03
 d Force =-0.2364681E+01[-0.253E+01,-0.220E+01]  d Ewald  =-0.2363172E+01-0.151E-02


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


    POTLOK:  cpu time      0.0930: real time      0.0935


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.086065    0.847456
  FORCE total and by dimension   14.678371    8.834476
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1816.405529  see above
  kinetic energy EKIN   =        18.291086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  473.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114444 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.2529: real time      0.2910
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135727.31 KBytes
  max/ min on nodes  :       6990.27       4293.04

    ORTHCH:  cpu time      0.2891: real time      0.2912
     LOOP+:  cpu time     10.8056: real time     10.9333


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


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.2608: real time      3.2876
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.4257: real time      3.4541

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.5931704E+00  (-0.8936011E-03)
 number of electron    1199.9999728 magnetization 
 augmentation part      -31.8228462 magnetization 

  free energy =  -0.181581232898E+04  energy without entropy=  -0.181581232898E+04


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




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


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2990: real time      0.3014
  RMM-DIIS:  cpu time      1.5834: real time      1.5965
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1156: real time      2.1327

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1380307E-02  (-0.1383436E-02)
 number of electron    1199.9999728 magnetization 
 augmentation part      -31.8236554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.181581370928E+04  energy without entropy=  -0.181581370928E+04


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




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


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      3.3384: real time      3.3568
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8540: real time      3.8763

 eigenvalue-minimisations  :  1437
 total energy-change (2. order) :-0.1784226E-03  (-0.1813443E-03)
 number of electron    1199.9999728 magnetization 
 augmentation part      -31.8241381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8999
  0.8999  0.8999

  free energy =  -0.181581388771E+04  energy without entropy=  -0.181581388771E+04


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




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


    POTLOK:  cpu time      0.0875: real time      0.0911
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2863: real time      0.2886
  RMM-DIIS:  cpu time      1.0656: real time      1.0741
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5295: real time      1.5445

 eigenvalue-minimisations  :  1012
 total energy-change (2. order) :-0.2770523E-04  (-0.3269235E-04)
 number of electron    1199.9999728 magnetization 
 augmentation part      -31.8241381 magnetization 

  free energy =  -0.181581391541E+04  energy without entropy=  -0.181581391541E+04


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




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


    CHARGE:  cpu time      0.0757: real time      0.0762
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8017: real time      0.8073
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1815.81391541 eV

  energy  without entropy=    -1815.81391541  energy(sigma->0) =    -1815.81391541
 
 d Force =-0.5918430E+00[-0.628E+00,-0.556E+00]  d Energy =-0.5916139E+00-0.229E-03
 d Force =-0.2695869E+01[-0.287E+01,-0.253E+01]  d Ewald  =-0.2694708E+01-0.116E-02


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


    POTLOK:  cpu time      0.0913: real time      0.0919


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.834673    0.919239
  FORCE total and by dimension   15.921689    9.631997
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.813915  see above
  kinetic energy EKIN   =        17.700068
  kin. lattice  EKIN_LAT=         0.000000  (temperature  457.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113847 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.072 BETA=-1.077
    WAVPRE:  cpu time      0.2491: real time      0.2612
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135727.62 KBytes
  max/ min on nodes  :       6989.38       4295.19

    ORTHCH:  cpu time      0.2854: real time      0.2876
     LOOP+:  cpu time     12.7012: real time     12.8101


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


    POTLOK:  cpu time      0.0684: real time      0.0693
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.0895: real time      3.1141
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0816: real time      0.0821
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2616: real time      3.2876

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) : 0.6225127E+00  (-0.8993121E-03)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8379279 magnetization 

  free energy =  -0.181519137496E+04  energy without entropy=  -0.181519137496E+04


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




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


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2870: real time      0.2891
  RMM-DIIS:  cpu time      1.4791: real time      1.4916
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0004: real time      2.0168

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.1458473E-02  (-0.1469448E-02)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8377099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6508
  0.6508

  free energy =  -0.181519283343E+04  energy without entropy=  -0.181519283343E+04


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




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


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2834: real time      0.2855
  RMM-DIIS:  cpu time      1.5266: real time      1.5395
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0432: real time      2.0599

 eigenvalue-minimisations  :  1485
 total energy-change (2. order) :-0.2191521E-03  (-0.2250491E-03)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8377289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8929
  0.8929  0.8929

  free energy =  -0.181519305258E+04  energy without entropy=  -0.181519305258E+04


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




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


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2800: real time      0.2823
  RMM-DIIS:  cpu time      1.0857: real time      1.0947
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5231: real time      1.5355

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.3049366E-04  (-0.3515150E-04)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8377289 magnetization 

  free energy =  -0.181519308307E+04  energy without entropy=  -0.181519308307E+04


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




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


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0508: real time      0.0510
    FORNL :  cpu time      0.7995: real time      0.8053
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1815.19308307 eV

  energy  without entropy=    -1815.19308307  energy(sigma->0) =    -1815.19308307
 
 d Force =-0.6210106E+00[-0.654E+00,-0.588E+00]  d Energy =-0.6208323E+00-0.178E-03
 d Force =-0.3012406E+01[-0.318E+01,-0.284E+01]  d Ewald  =-0.3011559E+01-0.847E-03


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


    POTLOK:  cpu time      0.0906: real time      0.0911


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.733572    1.000200
  FORCE total and by dimension   17.323974   10.482450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.193083  see above
  kinetic energy EKIN   =        17.080054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113029 eV

  maximum distance moved by ions :      0.35E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   502.756
 mean temperature <T/S>/<1/S>  :   502.756

 Prediction of Wavefunctions ALPHA= 2.089 BETA=-1.092
    WAVPRE:  cpu time      0.2640: real time      0.3011
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135727.94 KBytes
  max/ min on nodes  :       6989.19       4295.59

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     10.6198: real time     10.7431


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


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.5847: real time      3.6138
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7480: real time      3.7787

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.6372753E+00  (-0.1608454E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8502941 magnetization 

  free energy =  -0.181455577724E+04  energy without entropy=  -0.181455577724E+04


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




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


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2893: real time      0.2917
  RMM-DIIS:  cpu time      1.4571: real time      1.4694
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9795: real time      1.9959

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1445104E-02  (-0.1465602E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8506733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  0.6773

  free energy =  -0.181455722234E+04  energy without entropy=  -0.181455722234E+04


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




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


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2814: real time      0.2838
  RMM-DIIS:  cpu time      1.4862: real time      1.4984
    ORTHCH:  cpu time      0.0747: real time      0.0751
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0056: real time      2.0219

 eigenvalue-minimisations  :  1463
 total energy-change (2. order) :-0.1826153E-03  (-0.1886956E-03)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8509781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8741
  0.8741  0.8741

  free energy =  -0.181455740496E+04  energy without entropy=  -0.181455740496E+04


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




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


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2810: real time      0.2832
  RMM-DIIS:  cpu time      1.1125: real time      1.1217
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5503: real time      1.5631

 eigenvalue-minimisations  :  1041
 total energy-change (2. order) :-0.2996935E-04  (-0.3592393E-04)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8509781 magnetization 

  free energy =  -0.181455743493E+04  energy without entropy=  -0.181455743493E+04


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




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


    CHARGE:  cpu time      0.0754: real time      0.0759
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8054: real time      0.8111
    FORCOR:  cpu time      0.1245: real time      0.1250
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1814.55743493 eV

  energy  without entropy=    -1814.55743493  energy(sigma->0) =    -1814.55743493
 
 d Force =-0.6356799E+00[-0.665E+00,-0.606E+00]  d Energy =-0.6356481E+00-0.318E-04
 d Force =-0.3299921E+01[-0.346E+01,-0.314E+01]  d Ewald  =-0.3299343E+01-0.579E-03


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


    POTLOK:  cpu time      0.0927: real time      0.0932


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.729730    1.086165
  FORCE total and by dimension   18.812923   11.341587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1814.557435  see above
  kinetic energy EKIN   =        16.445487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111948 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.084 BETA=-1.086
    WAVPRE:  cpu time      0.2581: real time      0.2670
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135729.74 KBytes
  max/ min on nodes  :       6988.91       4296.04

    ORTHCH:  cpu time      0.3127: real time      0.3150
     LOOP+:  cpu time     11.1131: real time     11.2132


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


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.3053: real time      3.3314
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0902: real time      0.0907
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.4824: real time      3.5101

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.6347165E+00  (-0.1051111E-02)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8633069 magnetization 

  free energy =  -0.181392268843E+04  energy without entropy=  -0.181392268843E+04


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




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


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.3059: real time      0.3083
  RMM-DIIS:  cpu time      1.4485: real time      1.4608
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9882: real time      2.0046

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.1283864E-02  (-0.1288697E-02)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8625748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.181392397230E+04  energy without entropy=  -0.181392397230E+04


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




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


    POTLOK:  cpu time      0.0897: real time      0.0917
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.4877: real time      1.4998
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0297: real time      2.0472

 eigenvalue-minimisations  :  1465
 total energy-change (2. order) :-0.1923028E-03  (-0.1956045E-03)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8623969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  0.7817  0.7817

  free energy =  -0.181392416460E+04  energy without entropy=  -0.181392416460E+04


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




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


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.0731: real time      1.0826
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5132: real time      1.5262

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2968561E-04  (-0.3356631E-04)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8623969 magnetization 

  free energy =  -0.181392419429E+04  energy without entropy=  -0.181392419429E+04


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




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


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8013: real time      0.8070
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1813.92419429 eV

  energy  without entropy=    -1813.92419429  energy(sigma->0) =    -1813.92419429
 
 d Force =-0.6331240E+00[-0.658E+00,-0.608E+00]  d Energy =-0.6332406E+00 0.117E-03
 d Force =-0.3547549E+01[-0.370E+01,-0.339E+01]  d Ewald  =-0.3547194E+01-0.354E-03


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


    POTLOK:  cpu time      0.0918: real time      0.0924


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.766598    1.172430
  FORCE total and by dimension   20.307075   12.174759
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.924194  see above
  kinetic energy EKIN   =        15.813531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110664 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.071 BETA=-1.073
    WAVPRE:  cpu time      0.2610: real time      0.2731
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135729.66 KBytes
  max/ min on nodes  :       6987.02       4298.27

    ORTHCH:  cpu time      0.2867: real time      0.2891
     LOOP+:  cpu time     10.8018: real time     10.9028


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


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.5072: real time      3.5362
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.6742: real time      3.7046

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) : 0.6129239E+00  (-0.9996582E-03)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8728919 magnetization 

  free energy =  -0.181331124070E+04  energy without entropy=  -0.181331124070E+04


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




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


    POTLOK:  cpu time      0.1048: real time      0.1056
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2871: real time      0.2893
  RMM-DIIS:  cpu time      1.4473: real time      1.4595
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0076: real time      2.0238

 eigenvalue-minimisations  :  1503
 total energy-change (2. order) :-0.1068171E-02  (-0.1084215E-02)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8728283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007

  free energy =  -0.181331230887E+04  energy without entropy=  -0.181331230887E+04


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




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


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.4481: real time      1.4601
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9640: real time      1.9800

 eigenvalue-minimisations  :  1445
 total energy-change (2. order) :-0.1749227E-03  (-0.1779204E-03)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8728700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8582
  0.8582  0.8582

  free energy =  -0.181331248379E+04  energy without entropy=  -0.181331248379E+04


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




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


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3017: real time      0.3040
  RMM-DIIS:  cpu time      1.0403: real time      1.0493
    ORTHCH:  cpu time      0.0726: real time      0.0730
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5010: real time      1.5135

 eigenvalue-minimisations  :   998
 total energy-change (2. order) :-0.2405341E-04  (-0.2806311E-04)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8728700 magnetization 

  free energy =  -0.181331250785E+04  energy without entropy=  -0.181331250785E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8017: real time      0.8074
    FORCOR:  cpu time      0.1416: real time      0.1422
    FORHAR:  cpu time      0.0865: real time      0.0869
    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  =     -1813.31250785 eV

  energy  without entropy=    -1813.31250785  energy(sigma->0) =    -1813.31250785
 
 d Force =-0.6115714E+00[-0.631E+00,-0.592E+00]  d Energy =-0.6116864E+00 0.115E-03
 d Force =-0.3747827E+01[-0.390E+01,-0.360E+01]  d Ewald  =-0.3747640E+01-0.188E-03


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


    POTLOK:  cpu time      0.0911: 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    15.776377    1.253958
  FORCE total and by dimension   21.719189   12.928979
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.312508  see above
  kinetic energy EKIN   =        15.203109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109399 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.058 BETA=-1.059
    WAVPRE:  cpu time      0.2812: real time      0.3154
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135730.67 KBytes
  max/ min on nodes  :       6986.66       4299.50

    ORTHCH:  cpu time      0.2921: real time      0.2942
     LOOP+:  cpu time     11.0040: real time     11.1274


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


    POTLOK:  cpu time      0.0862: real time      0.0935
    SETDIJ:  cpu time      0.0227: real time      0.0228
     EDDAV:  cpu time      3.5980: real time      3.6323
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0770: real time      0.0775
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.7867: real time      3.8289

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5718617E+00  (-0.1004289E-02)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8817678 magnetization 

  free energy =  -0.181274062212E+04  energy without entropy=  -0.181274062212E+04


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




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


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2869: real time      0.2890
  RMM-DIIS:  cpu time      1.4702: real time      1.4827
    ORTHCH:  cpu time      0.0692: real time      0.0697
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9909: real time      2.0072

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.9598398E-03  (-0.9865674E-03)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8809222 magnetization 

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

  free energy =  -0.181274158196E+04  energy without entropy=  -0.181274158196E+04


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




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


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2820: real time      0.2842
  RMM-DIIS:  cpu time      1.3735: real time      1.3851
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0081: real time      0.0084
    CHARGE:  cpu time      0.1061: real time      0.1074
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9274: real time      1.9441

 eigenvalue-minimisations  :  1375
 total energy-change (2. order) :-0.1642981E-03  (-0.1637677E-03)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8806781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8409
  0.8409  0.8409

  free energy =  -0.181274174626E+04  energy without entropy=  -0.181274174626E+04


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




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


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2810: real time      0.2832
  RMM-DIIS:  cpu time      1.0347: real time      1.0449
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4726: real time      1.4863

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.2620041E-04  (-0.2963538E-04)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.8806781 magnetization 

  free energy =  -0.181274177246E+04  energy without entropy=  -0.181274177246E+04


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




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


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8086: real time      0.8145
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1812.74177246 eV

  energy  without entropy=    -1812.74177246  energy(sigma->0) =    -1812.74177246
 
 d Force =-0.5706175E+00[-0.585E+00,-0.556E+00]  d Energy =-0.5707354E+00 0.118E-03
 d Force =-0.3896527E+01[-0.403E+01,-0.376E+01]  d Ewald  =-0.3896453E+01-0.737E-04


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


    POTLOK:  cpu time      0.0917: real time      0.0923


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.692253    1.325402
  FORCE total and by dimension   22.956637   13.566026
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.741772  see above
  kinetic energy EKIN   =        14.633538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108234 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.045 BETA=-1.045
    WAVPRE:  cpu time      0.2530: real time      0.2884
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135733.07 KBytes
  max/ min on nodes  :       6985.68       4301.56

    ORTHCH:  cpu time      0.2849: real time      0.2871
     LOOP+:  cpu time     10.9620: real time     11.1087


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


    POTLOK:  cpu time      0.0845: real time      0.0855
    SETDIJ:  cpu time      0.0294: real time      0.0295
     EDDAV:  cpu time      3.6006: real time      3.6294
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.7928: real time      3.8233

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.5128593E+00  (-0.6552305E-03)
 number of electron    1199.9999739 magnetization 
 augmentation part      -31.8868912 magnetization 

  free energy =  -0.181222888692E+04  energy without entropy=  -0.181222888692E+04


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




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


    POTLOK:  cpu time      0.0831: real time      0.0892
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.4429: real time      1.4557
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9792: real time      2.0015

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.7416453E-03  (-0.7605079E-03)
 number of electron    1199.9999739 magnetization 
 augmentation part      -31.8868466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7010
  0.7010

  free energy =  -0.181222962857E+04  energy without entropy=  -0.181222962857E+04


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




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


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.3456: real time      1.3575
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8599: real time      1.8760

 eigenvalue-minimisations  :  1347
 total energy-change (2. order) :-0.1388599E-03  (-0.1383565E-03)
 number of electron    1199.9999739 magnetization 
 augmentation part      -31.8869739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8323
  0.8323  0.8323

  free energy =  -0.181222976743E+04  energy without entropy=  -0.181222976743E+04


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




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


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.0266: real time      1.0357
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0004: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time      1.4628: real time      1.4833

 eigenvalue-minimisations  :   982
 total energy-change (2. order) :-0.1989748E-04  (-0.2278564E-04)
 number of electron    1199.9999739 magnetization 
 augmentation part      -31.8869739 magnetization 

  free energy =  -0.181222978733E+04  energy without entropy=  -0.181222978733E+04


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




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


    CHARGE:  cpu time      0.0762: real time      0.0766
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8727: real time      0.8785
    FORCOR:  cpu time      0.1246: real time      0.1253
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1812.22978733 eV

  energy  without entropy=    -1812.22978733  energy(sigma->0) =    -1812.22978733
 
 d Force =-0.5117978E+00[-0.522E+00,-0.502E+00]  d Energy =-0.5119851E+00 0.187E-03
 d Force =-0.3992408E+01[-0.412E+01,-0.386E+01]  d Ewald  =-0.3992389E+01-0.185E-04


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


    POTLOK:  cpu time      0.0914: real time      0.0920


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.453694    1.381698
  FORCE total and by dimension   23.931714   14.047494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.229787  see above
  kinetic energy EKIN   =        14.122596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107192 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.033 BETA=-1.033
    WAVPRE:  cpu time      0.2825: real time      0.3556
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135737.21 KBytes
  max/ min on nodes  :       6984.54       4302.49

    ORTHCH:  cpu time      0.3120: real time      0.3143
     LOOP+:  cpu time     11.0024: real time     11.1801


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


    POTLOK:  cpu time      0.0660: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.4118: real time      3.4396
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      3.5749: real time      3.6044

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) : 0.4393594E+00  (-0.5087058E-03)
 number of electron    1199.9999741 magnetization 
 augmentation part      -31.8915434 magnetization 

  free energy =  -0.181179040806E+04  energy without entropy=  -0.181179040806E+04


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




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


    POTLOK:  cpu time      0.0680: real time      0.0688
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2882: real time      0.2904
  RMM-DIIS:  cpu time      1.4413: real time      1.4537
    ORTHCH:  cpu time      0.0718: real time      0.0722
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9657: real time      1.9822

 eigenvalue-minimisations  :  1499
 total energy-change (2. order) :-0.6250925E-03  (-0.6458560E-03)
 number of electron    1199.9999741 magnetization 
 augmentation part      -31.8906842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7011
  0.7011

  free energy =  -0.181179103316E+04  energy without entropy=  -0.181179103316E+04


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




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


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.3540: real time      1.3657
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8710: real time      1.8868

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.1113917E-03  (-0.1108484E-03)
 number of electron    1199.9999741 magnetization 
 augmentation part      -31.8903936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8583
  0.8583  0.8583

  free energy =  -0.181179114455E+04  energy without entropy=  -0.181179114455E+04


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




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


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.0095: real time      1.0191
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4494: real time      1.4625

 eigenvalue-minimisations  :   961
 total energy-change (2. order) :-0.1832709E-04  (-0.2075527E-04)
 number of electron    1199.9999741 magnetization 
 augmentation part      -31.8903936 magnetization 

  free energy =  -0.181179116288E+04  energy without entropy=  -0.181179116288E+04


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




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


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8013: real time      0.8074
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.79116288 eV

  energy  without entropy=    -1811.79116288  energy(sigma->0) =    -1811.79116288
 
 d Force =-0.4385534E+00[-0.446E+00,-0.432E+00]  d Energy =-0.4386245E+00 0.710E-04
 d Force =-0.4036610E+01[-0.416E+01,-0.392E+01]  d Ewald  =-0.4036596E+01-0.142E-04


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


    POTLOK:  cpu time      0.0908: real time      0.0913


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    18.012110    1.418964
  FORCE total and by dimension   24.577185   14.352590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.791163  see above
  kinetic energy EKIN   =        13.684633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106530 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.023
    WAVPRE:  cpu time      0.2558: real time      0.2902
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135738.92 KBytes
  max/ min on nodes  :       6983.89       4303.95

    ORTHCH:  cpu time      0.2848: real time      0.2870
     LOOP+:  cpu time     10.6413: real time     10.7655


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


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6603: real time      3.6913
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8251: real time      3.8576

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3566989E+00  (-0.6755914E-03)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.8923859 magnetization 

  free energy =  -0.181143444569E+04  energy without entropy=  -0.181143444569E+04


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




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


    POTLOK:  cpu time      0.0675: real time      0.0689
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.5473: real time      1.5601
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0656: real time      2.0829

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6208617E-03  (-0.6430734E-03)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.8925359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7131
  0.7131

  free energy =  -0.181143506655E+04  energy without entropy=  -0.181143506655E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.3537: real time      1.3654
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8678: real time      1.8835

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1183888E-03  (-0.1172507E-03)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.8926865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8447
  0.8447  0.8447

  free energy =  -0.181143518494E+04  energy without entropy=  -0.181143518494E+04


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3603: real time      0.3629
  RMM-DIIS:  cpu time      1.0049: real time      1.0137
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5230: real time      1.5355

 eigenvalue-minimisations  :   950
 total energy-change (2. order) :-0.1585054E-04  (-0.1862353E-04)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.8926865 magnetization 

  free energy =  -0.181143520079E+04  energy without entropy=  -0.181143520079E+04


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




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


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.8019: real time      0.8074
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.43520079 eV

  energy  without entropy=    -1811.43520079  energy(sigma->0) =    -1811.43520079
 
 d Force =-0.3559941E+00[-0.361E+00,-0.350E+00]  d Energy =-0.3559621E+00-0.320E-04
 d Force =-0.4032347E+01[-0.414E+01,-0.392E+01]  d Ewald  =-0.4032295E+01-0.519E-04


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


    POTLOK:  cpu time      0.0927: 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    18.326357    1.433858
  FORCE total and by dimension   24.835157   14.466293
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.435201  see above
  kinetic energy EKIN   =        13.328907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106294 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.013
    WAVPRE:  cpu time      0.2574: real time      0.2959
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135743.21 KBytes
  max/ min on nodes  :       6982.66       4305.80

    ORTHCH:  cpu time      0.2869: real time      0.2891
     LOOP+:  cpu time     11.0687: real time     11.1998


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7167: real time      3.7464
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8808: real time      3.9121

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2712793E+00  (-0.8812339E-03)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.8933523 magnetization 

  free energy =  -0.181116390566E+04  energy without entropy=  -0.181116390566E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1074
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2874: real time      0.2897
  RMM-DIIS:  cpu time      1.4692: real time      1.4818
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0312: real time      2.0480

 eigenvalue-minimisations  :  1503
 total energy-change (2. order) :-0.6716051E-03  (-0.6901976E-03)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.8923941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6683
  0.6683

  free energy =  -0.181116457726E+04  energy without entropy=  -0.181116457726E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.4091: real time      1.4213
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9266: real time      1.9428

 eigenvalue-minimisations  :  1389
 total energy-change (2. order) :-0.1362772E-03  (-0.1338877E-03)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.8919912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  0.7836  0.7836

  free energy =  -0.181116471354E+04  energy without entropy=  -0.181116471354E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0363: real time      0.0364
    EDDIAG:  cpu time      0.2869: real time      0.2892
  RMM-DIIS:  cpu time      1.0004: real time      1.0088
    ORTHCH:  cpu time      0.0635: real time      0.0742
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4569: real time      1.4791

 eigenvalue-minimisations  :   955
 total energy-change (2. order) :-0.1829500E-04  (-0.2041946E-04)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.8919912 magnetization 

  free energy =  -0.181116473183E+04  energy without entropy=  -0.181116473183E+04


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




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


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7978: real time      0.8036
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1811.16473183 eV

  energy  without entropy=    -1811.16473183  energy(sigma->0) =    -1811.16473183
 
 d Force =-0.2706084E+00[-0.277E+00,-0.264E+00]  d Energy =-0.2704690E+00-0.139E-03
 d Force =-0.3984266E+01[-0.409E+01,-0.388E+01]  d Ewald  =-0.3984150E+01-0.115E-03


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


    POTLOK:  cpu time      0.0915: real time      0.0921


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    18.379660    1.424775
  FORCE total and by dimension   24.677833   14.395382
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.164732  see above
  kinetic energy EKIN   =        13.058224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106508 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.2549: real time      0.2883
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135745.52 KBytes
  max/ min on nodes  :       6982.12       4306.89

    ORTHCH:  cpu time      0.2844: real time      0.2867
     LOOP+:  cpu time     11.1040: real time     11.2382


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7687: real time      3.8005
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1205: real time      0.1210
    MIXING:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      3.9789: real time      4.0124

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1898987E+00  (-0.9252093E-03)
 number of electron    1199.9999747 magnetization 
 augmentation part      -31.8905835 magnetization 

  free energy =  -0.181097481483E+04  energy without entropy=  -0.181097481483E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0834
    SETDIJ:  cpu time      0.0467: real time      0.0468
    EDDIAG:  cpu time      0.2889: real time      0.2913
  RMM-DIIS:  cpu time      1.4958: real time      1.5082
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0615: real time      2.0782

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6552426E-03  (-0.6783115E-03)
 number of electron    1199.9999747 magnetization 
 augmentation part      -31.8908512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695

  free energy =  -0.181097547007E+04  energy without entropy=  -0.181097547007E+04


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2854: real time      0.2877
  RMM-DIIS:  cpu time      1.3685: real time      1.3803
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8881: real time      1.9040

 eigenvalue-minimisations  :  1361
 total energy-change (2. order) :-0.1305471E-03  (-0.1281456E-03)
 number of electron    1199.9999747 magnetization 
 augmentation part      -31.8910083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  0.7928  0.7928

  free energy =  -0.181097560062E+04  energy without entropy=  -0.181097560062E+04


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.0048: real time      1.0133
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4450: real time      1.4572

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1821054E-04  (-0.2071077E-04)
 number of electron    1199.9999747 magnetization 
 augmentation part      -31.8910083 magnetization 

  free energy =  -0.181097561883E+04  energy without entropy=  -0.181097561883E+04


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




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


    CHARGE:  cpu time      0.0752: real time      0.0756
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8004: real time      0.8060
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.97561883 eV

  energy  without entropy=    -1810.97561883  energy(sigma->0) =    -1810.97561883
 
 d Force =-0.1893792E+00[-0.198E+00,-0.180E+00]  d Energy =-0.1891130E+00-0.266E-03
 d Force =-0.3897304E+01[-0.400E+01,-0.379E+01]  d Ewald  =-0.3897119E+01-0.185E-03


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


    POTLOK:  cpu time      0.0917: real time      0.0922


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    18.176298    1.392704
  FORCE total and by dimension   24.122343   14.157304
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.975619  see above
  kinetic energy EKIN   =        12.868466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107152 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
    WAVPRE:  cpu time      0.2562: real time      0.2946
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135744.80 KBytes
  max/ min on nodes  :       6981.63       4307.38

    ORTHCH:  cpu time      0.2880: real time      0.2900
     LOOP+:  cpu time     11.1577: real time     11.2880


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0787
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.5499: real time      3.5781
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7239: real time      3.7537

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.1186096E+00  (-0.7581997E-03)
 number of electron    1199.9999748 magnetization 
 augmentation part      -31.8887869 magnetization 

  free energy =  -0.181085699099E+04  energy without entropy=  -0.181085699099E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2885: real time      0.2909
  RMM-DIIS:  cpu time      1.5203: real time      1.5323
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0435: real time      2.0598

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.6320459E-03  (-0.6550484E-03)
 number of electron    1199.9999748 magnetization 
 augmentation part      -31.8876967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718

  free energy =  -0.181085762303E+04  energy without entropy=  -0.181085762303E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.3326: real time      1.3440
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8500: real time      1.8654

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1183406E-03  (-0.1141305E-03)
 number of electron    1199.9999748 magnetization 
 augmentation part      -31.8872613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8317
  0.8317  0.8317

  free energy =  -0.181085774137E+04  energy without entropy=  -0.181085774137E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2803: real time      0.2826
  RMM-DIIS:  cpu time      1.0008: real time      1.0099
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4382: real time      1.4509

 eigenvalue-minimisations  :   951
 total energy-change (2. order) :-0.1923765E-04  (-0.2153335E-04)
 number of electron    1199.9999748 magnetization 
 augmentation part      -31.8872613 magnetization 

  free energy =  -0.181085776061E+04  energy without entropy=  -0.181085776061E+04


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




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


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7995: real time      0.8054
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.85776061 eV

  energy  without entropy=    -1810.85776061  energy(sigma->0) =    -1810.85776061
 
 d Force =-0.1182505E+00[-0.132E+00,-0.105E+00]  d Energy =-0.1178582E+00-0.392E-03
 d Force =-0.3775880E+01[-0.388E+01,-0.367E+01]  d Ewald  =-0.3775635E+01-0.245E-03


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


    POTLOK:  cpu time      0.0914: real time      0.0919


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.731795    1.339939
  FORCE total and by dimension   23.208419   13.774515
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.857761  see above
  kinetic energy EKIN   =        12.749602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108159 eV

  maximum distance moved by ions :      0.26E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   367.172
 mean temperature <T/S>/<1/S>  :   367.172

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
    WAVPRE:  cpu time      0.2658: real time      0.2824
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135745.70 KBytes
  max/ min on nodes  :       6980.02       4308.96

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     10.8768: real time     10.9847


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6303: real time      3.6605
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7938: real time      3.8255

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6221975E-01  (-0.6207911E-03)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.8830339 magnetization 

  free energy =  -0.181079552162E+04  energy without entropy=  -0.181079552162E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3465: real time      0.3508
  RMM-DIIS:  cpu time      1.4430: real time      1.4556
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0264: real time      2.0451

 eigenvalue-minimisations  :  1490
 total energy-change (2. order) :-0.6421790E-03  (-0.6645034E-03)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.8836451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  0.6849

  free energy =  -0.181079616380E+04  energy without entropy=  -0.181079616380E+04


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2808: real time      0.2830
  RMM-DIIS:  cpu time      1.3863: real time      1.3978
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9000: real time      1.9154

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1471220E-03  (-0.1433394E-03)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.8839957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8605
  0.8605  0.8605

  free energy =  -0.181079631092E+04  energy without entropy=  -0.181079631092E+04


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.0010: real time      1.0094
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4505

 eigenvalue-minimisations  :   953
 total energy-change (2. order) :-0.1885970E-04  (-0.2089354E-04)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.8839957 magnetization 

  free energy =  -0.181079632978E+04  energy without entropy=  -0.181079632978E+04


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




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


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0471: real time      0.0472
    FORNL :  cpu time      0.8014: real time      0.8071
    FORCOR:  cpu time      0.1230: real time      0.1236
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.79632978 eV

  energy  without entropy=    -1810.79632978  energy(sigma->0) =    -1810.79632978
 
 d Force =-0.6181183E-01[-0.807E-01,-0.430E-01]  d Energy =-0.6143083E-01-0.381E-03
 d Force =-0.3623586E+01[-0.373E+01,-0.352E+01]  d Ewald  =-0.3623306E+01-0.279E-03


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


    POTLOK:  cpu time      0.0923: real time      0.1098


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.091104    1.271569
  FORCE total and by dimension   22.024217   13.287590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.796330  see above
  kinetic energy EKIN   =        12.687052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109277 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
    WAVPRE:  cpu time      0.2515: real time      0.2810
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135746.87 KBytes
  max/ min on nodes  :       6978.59       4311.34

    ORTHCH:  cpu time      0.2885: real time      0.2906
     LOOP+:  cpu time     10.9383: real time     11.0765


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time      3.6400: real time      3.6684
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8033: real time      3.8332

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2302573E-01  (-0.8534484E-03)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.8796168 magnetization 

  free energy =  -0.181077328519E+04  energy without entropy=  -0.181077328519E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.4854: real time      1.4979
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0014: real time      2.0180

 eigenvalue-minimisations  :  1492
 total energy-change (2. order) :-0.5960114E-03  (-0.6227855E-03)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.8787164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  0.7224

  free energy =  -0.181077388120E+04  energy without entropy=  -0.181077388120E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0663
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.3148: real time      1.3264
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8285: real time      1.8441

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.1130765E-03  (-0.1111378E-03)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.8783536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  0.8556  0.8556

  free energy =  -0.181077399428E+04  energy without entropy=  -0.181077399428E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0662
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2927: real time      0.2949
  RMM-DIIS:  cpu time      0.9695: real time      0.9972
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4185: real time      1.4495

 eigenvalue-minimisations  :   949
 total energy-change (2. order) :-0.1692716E-04  (-0.1941151E-04)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.8783536 magnetization 

  free energy =  -0.181077401121E+04  energy without entropy=  -0.181077401121E+04


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




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


    CHARGE:  cpu time      0.0739: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.7996: real time      0.8054
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.77401121 eV

  energy  without entropy=    -1810.77401121  energy(sigma->0) =    -1810.77401121
 
 d Force =-0.2249320E-01[-0.471E-01, 0.211E-02]  d Energy =-0.2231858E-01-0.175E-03
 d Force =-0.3442494E+01[-0.355E+01,-0.334E+01]  d Ewald  =-0.3442219E+01-0.275E-03


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


    POTLOK:  cpu time      0.0927: real time      0.0932


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.303946    1.193218
  FORCE total and by dimension   20.667151   12.727348
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.774011  see above
  kinetic energy EKIN   =        12.663803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110208 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.017
    WAVPRE:  cpu time      0.2775: real time      0.2859
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135746.38 KBytes
  max/ min on nodes  :       6978.75       4311.53

    ORTHCH:  cpu time      0.2890: real time      0.2914
     LOOP+:  cpu time     10.8576: real time     11.0264


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.5692: real time      3.5985
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.7349: real time      3.7658

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) : 0.2197843E-03  (-0.6465733E-03)
 number of electron    1199.9999758 magnetization 
 augmentation part      -31.8727036 magnetization 

  free energy =  -0.181077377450E+04  energy without entropy=  -0.181077377450E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2871: real time      0.2895
  RMM-DIIS:  cpu time      1.5522: real time      1.5651
    ORTHCH:  cpu time      0.0746: real time      0.0751
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0772: real time      2.0943

 eigenvalue-minimisations  :  1487
 total energy-change (2. order) :-0.5323676E-03  (-0.5523144E-03)
 number of electron    1199.9999758 magnetization 
 augmentation part      -31.8735190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589

  free energy =  -0.181077430686E+04  energy without entropy=  -0.181077430686E+04


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0693
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2855: real time      0.2876
  RMM-DIIS:  cpu time      1.2976: real time      1.3086
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7411: real time      1.7567

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.9626374E-04  (-0.9646383E-04)
 number of electron    1199.9999758 magnetization 
 augmentation part      -31.8735190 magnetization 

  free energy =  -0.181077440313E+04  energy without entropy=  -0.181077440313E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8028: real time      0.8088
    FORCOR:  cpu time      0.1229: real time      0.1236
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.77440313 eV

  energy  without entropy=    -1810.77440313  energy(sigma->0) =    -1810.77440313
 
 d Force = 0.7707133E-04[-0.295E-01, 0.296E-01]  d Energy = 0.3919199E-03-0.315E-03
 d Force =-0.3233581E+01[-0.334E+01,-0.313E+01]  d Ewald  =-0.3233346E+01-0.235E-03


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


    POTLOK:  cpu time      0.0921: 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    15.420715    1.112150
  FORCE total and by dimension   19.263000   12.125468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.774403  see above
  kinetic energy EKIN   =        12.663204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111199 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.027
    WAVPRE:  cpu time      0.2622: real time      0.2710
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135751.08 KBytes
  max/ min on nodes  :       6978.14       4311.83

    ORTHCH:  cpu time      0.2858: real time      0.2880
     LOOP+:  cpu time      9.3422: real time      9.4285


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.7960: real time      3.8267
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0789
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9635: real time      3.9958

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.7845831E-02  (-0.6222729E-03)
 number of electron    1199.9999762 magnetization 
 augmentation part      -31.8699236 magnetization 

  free energy =  -0.181078215270E+04  energy without entropy=  -0.181078215270E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0965
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.4456: real time      1.4585
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0000: real time      2.0170

 eigenvalue-minimisations  :  1494
 total energy-change (2. order) :-0.6573536E-03  (-0.6703028E-03)
 number of electron    1199.9999762 magnetization 
 augmentation part      -31.8685323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4097
  0.4097

  free energy =  -0.181078281005E+04  energy without entropy=  -0.181078281005E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2902: real time      0.2925
  RMM-DIIS:  cpu time      1.4722: real time      1.4846
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9967: real time      2.0132

 eigenvalue-minimisations  :  1458
 total energy-change (2. order) :-0.1706181E-03  (-0.1704768E-03)
 number of electron    1199.9999762 magnetization 
 augmentation part      -31.8676897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5816
  0.5816  0.5816

  free energy =  -0.181078298067E+04  energy without entropy=  -0.181078298067E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2953: real time      0.2976
  RMM-DIIS:  cpu time      1.0112: real time      1.0199
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4635: real time      1.4757

 eigenvalue-minimisations  :   963
 total energy-change (2. order) :-0.1780181E-04  (-0.2100764E-04)
 number of electron    1199.9999762 magnetization 
 augmentation part      -31.8676897 magnetization 

  free energy =  -0.181078299847E+04  energy without entropy=  -0.181078299847E+04


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




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


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8476: real time      0.8541
    FORCOR:  cpu time      0.1249: real time      0.1256
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.78299847 eV

  energy  without entropy=    -1810.78299847  energy(sigma->0) =    -1810.78299847
 
 d Force = 0.8420144E-02[-0.250E-01, 0.418E-01]  d Energy = 0.8595341E-02-0.175E-03
 d Force =-0.2997658E+01[-0.310E+01,-0.289E+01]  d Ewald  =-0.2997496E+01-0.161E-03


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


    POTLOK:  cpu time      0.1268: real time      0.1275


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.510051    1.036277
  FORCE total and by dimension   17.948851   11.524424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.782998  see above
  kinetic energy EKIN   =        12.671102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111897 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.033 BETA=-1.037
    WAVPRE:  cpu time      0.2519: real time      0.2985
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135751.48 KBytes
  max/ min on nodes  :       6975.77       4311.42

    ORTHCH:  cpu time      0.2870: real time      0.2894
     LOOP+:  cpu time     11.2862: real time     11.4263


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0679
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.5613: real time      3.5900
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7267: real time      3.7570

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.5377667E-02  (-0.1031379E-02)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8627441 magnetization 

  free energy =  -0.181078835833E+04  energy without entropy=  -0.181078835833E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2853: real time      0.2876
  RMM-DIIS:  cpu time      1.4618: real time      1.4745
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9831: real time      1.9999

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.6203115E-03  (-0.6815621E-03)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8634519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9099
  0.9099

  free energy =  -0.181078897865E+04  energy without entropy=  -0.181078897865E+04


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0194
    EDDIAG:  cpu time      0.2924: real time      0.2948
  RMM-DIIS:  cpu time      1.3800: real time      1.3925
    ORTHCH:  cpu time      0.0841: real time      0.0846
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9214: real time      1.9382

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1276391E-03  (-0.1248208E-03)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8635084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1599
  1.1599  1.1599

  free energy =  -0.181078910629E+04  energy without entropy=  -0.181078910629E+04


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2802: real time      0.2824
  RMM-DIIS:  cpu time      0.9983: real time      1.0067
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4479

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.1965895E-04  (-0.2193012E-04)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8635084 magnetization 

  free energy =  -0.181078912594E+04  energy without entropy=  -0.181078912594E+04


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




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


    CHARGE:  cpu time      0.0730: real time      0.0735
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7975: real time      0.8035
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.78912594 eV

  energy  without entropy=    -1810.78912594  energy(sigma->0) =    -1810.78912594
 
 d Force = 0.6281871E-02[-0.296E-01, 0.421E-01]  d Energy = 0.6127475E-02 0.154E-03
 d Force =-0.2736029E+01[-0.284E+01,-0.263E+01]  d Ewald  =-0.2735963E+01-0.658E-04


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


    POTLOK:  cpu time      0.0911: 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    13.612897    0.970667
  FORCE total and by dimension   16.812439   10.936921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.789126  see above
  kinetic energy EKIN   =        12.677005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112121 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.036 BETA=-1.040
    WAVPRE:  cpu time      0.3284: real time      0.3785
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135757.48 KBytes
  max/ min on nodes  :       6975.24       4311.91

    ORTHCH:  cpu time      0.3093: real time      0.3116
     LOOP+:  cpu time     10.9391: real time     11.0793


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.3383: real time      3.3659
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.5009: real time      3.5301

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.3321878E-02  (-0.1380896E-02)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8584328 magnetization 

  free energy =  -0.181078578441E+04  energy without entropy=  -0.181078578441E+04


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0688
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.4733: real time      1.4876
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9972: real time      2.0155

 eigenvalue-minimisations  :  1503
 total energy-change (2. order) :-0.8517392E-03  (-0.8880083E-03)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8575353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  0.8106

  free energy =  -0.181078663615E+04  energy without entropy=  -0.181078663615E+04


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0924
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.4049: real time      1.4170
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9442: real time      1.9636

 eigenvalue-minimisations  :  1397
 total energy-change (2. order) :-0.1553101E-03  (-0.1523118E-03)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8574319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6193
  0.6193  0.6193

  free energy =  -0.181078679146E+04  energy without entropy=  -0.181078679146E+04


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.0597: real time      1.0685
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5022: real time      1.5147

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2545345E-04  (-0.2671918E-04)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8574319 magnetization 

  free energy =  -0.181078681691E+04  energy without entropy=  -0.181078681691E+04


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




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


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      0.8007: real time      0.8063
    FORCOR:  cpu time      0.1620: real time      0.1647
    FORHAR:  cpu time      0.0744: real time      0.0751
    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  =     -1810.78681691 eV

  energy  without entropy=    -1810.78681691  energy(sigma->0) =    -1810.78681691
 
 d Force =-0.2169023E-02[-0.389E-01, 0.345E-01]  d Energy =-0.2309034E-02 0.140E-03
 d Force =-0.2452889E+01[-0.256E+01,-0.235E+01]  d Ewald  =-0.2452920E+01 0.310E-04


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


    POTLOK:  cpu time      0.0912: 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    12.752898    0.918091
  FORCE total and by dimension   15.901798   10.371083
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.786817  see above
  kinetic energy EKIN   =        12.674570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112247 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.034 BETA=-1.038
    WAVPRE:  cpu time      0.2624: real time      0.2773
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135758.41 KBytes
  max/ min on nodes  :       6974.53       4311.92

    ORTHCH:  cpu time      0.2918: real time      0.2944
     LOOP+:  cpu time     10.7907: real time     10.9009


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0192
     EDDAV:  cpu time      3.5553: real time      3.5840
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0809: real time      0.0813
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7231: real time      3.7534

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1502963E-01  (-0.1108884E-02)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.8524356 magnetization 

  free energy =  -0.181077176183E+04  energy without entropy=  -0.181077176183E+04


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.4552: real time      1.4678
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9705: real time      1.9873

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1126273E-02  (-0.1147745E-02)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.8536002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5083
  0.5083

  free energy =  -0.181077288810E+04  energy without entropy=  -0.181077288810E+04


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      1.5643: real time      1.5783
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0809: real time      2.0991

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.2775365E-03  (-0.2754197E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.8542559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3363
  0.3363  0.3363

  free energy =  -0.181077316564E+04  energy without entropy=  -0.181077316564E+04


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.0404: real time      1.0489
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4783: real time      1.4904

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.3300473E-04  (-0.3344376E-04)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.8542559 magnetization 

  free energy =  -0.181077319864E+04  energy without entropy=  -0.181077319864E+04


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




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


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7984: real time      0.8043
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.77319864 eV

  energy  without entropy=    -1810.77319864  energy(sigma->0) =    -1810.77319864
 
 d Force =-0.1353518E-01[-0.502E-01, 0.231E-01]  d Energy =-0.1361827E-01 0.831E-04
 d Force =-0.2154411E+01[-0.226E+01,-0.205E+01]  d Ewald  =-0.2154533E+01 0.122E-03


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


    POTLOK:  cpu time      0.0911: 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    11.972083    0.880107
  FORCE total and by dimension   15.243901    9.854766
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.773199  see above
  kinetic energy EKIN   =        12.660821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112377 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.025 BETA=-1.029
    WAVPRE:  cpu time      0.2520: real time      0.3033
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135761.95 KBytes
  max/ min on nodes  :       6973.34       4312.12

    ORTHCH:  cpu time      0.2838: real time      0.2862
     LOOP+:  cpu time     11.0245: real time     11.1668


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.2224: real time      3.2489
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3872: real time      3.4153

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.2702811E-01  (-0.2248690E-02)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8532076 magnetization 

  free energy =  -0.181074613753E+04  energy without entropy=  -0.181074613753E+04


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2942: real time      0.2972
  RMM-DIIS:  cpu time      1.4766: real time      1.4894
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0043: real time      2.0218

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1082881E-02  (-0.1130163E-02)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8512765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4771
  0.4771

  free energy =  -0.181074722041E+04  energy without entropy=  -0.181074722041E+04


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0894
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2829: real time      0.2851
  RMM-DIIS:  cpu time      1.4286: real time      1.4410
    ORTHCH:  cpu time      0.1176: real time      0.1182
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      0.1128: real time      0.1135
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0556: real time      2.0727

 eigenvalue-minimisations  :  1436
 total energy-change (2. order) :-0.1756486E-03  (-0.1761243E-03)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8501706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  0.7696  0.7696

  free energy =  -0.181074739606E+04  energy without entropy=  -0.181074739606E+04


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0697
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3213: real time      0.3239
  RMM-DIIS:  cpu time      1.0624: real time      1.0714
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5436: real time      1.5565

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.2236577E-04  (-0.3184910E-04)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8501706 magnetization 

  free energy =  -0.181074741842E+04  energy without entropy=  -0.181074741842E+04


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




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


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      0.8014: real time      0.8072
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0610: real time      0.0613
    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  =     -1810.74741842 eV

  energy  without entropy=    -1810.74741842  energy(sigma->0) =    -1810.74741842
 
 d Force =-0.2560590E-01[-0.613E-01, 0.101E-01]  d Energy =-0.2578022E-01 0.174E-03
 d Force =-0.1850390E+01[-0.196E+01,-0.174E+01]  d Ewald  =-0.1850582E+01 0.192E-03


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


    POTLOK:  cpu time      0.0932: 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    11.253986    0.852885
  FORCE total and by dimension   14.772405    9.371625
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.747418  see above
  kinetic energy EKIN   =        12.634974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112444 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.016
    WAVPRE:  cpu time      0.2558: real time      0.2700
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135760.24 KBytes
  max/ min on nodes  :       6972.59       4312.45

    ORTHCH:  cpu time      0.2895: real time      0.2917
     LOOP+:  cpu time     10.7789: real time     10.8816


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.1648: real time      3.1901
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.3274: real time      3.3543

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) : 0.3961524E-01  (-0.1361435E-02)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8459324 magnetization 

  free energy =  -0.181070778082E+04  energy without entropy=  -0.181070778082E+04


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0686
    SETDIJ:  cpu time      0.0201: real time      0.0201
    EDDIAG:  cpu time      0.2894: real time      0.2916
  RMM-DIIS:  cpu time      1.4523: real time      1.4649
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9778: real time      1.9960

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.1112013E-02  (-0.1228116E-02)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8475127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0334
  1.0334

  free energy =  -0.181070889283E+04  energy without entropy=  -0.181070889283E+04


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.5096: real time      1.5252
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0261: real time      2.0458

 eigenvalue-minimisations  :  1476
 total energy-change (2. order) :-0.1869668E-03  (-0.1917465E-03)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8479343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1472
  1.1472  1.1472

  free energy =  -0.181070907980E+04  energy without entropy=  -0.181070907980E+04


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.1093: real time      1.1186
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5472: real time      1.5600

 eigenvalue-minimisations  :  1023
 total energy-change (2. order) :-0.2955955E-04  (-0.3337368E-04)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8479343 magnetization 

  free energy =  -0.181070910936E+04  energy without entropy=  -0.181070910936E+04


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




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


    CHARGE:  cpu time      0.0757: real time      0.0763
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8042: real time      0.8102
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.70910936 eV

  energy  without entropy=    -1810.70910936  energy(sigma->0) =    -1810.70910936
 
 d Force =-0.3791867E-01[-0.729E-01,-0.297E-02]  d Energy =-0.3830907E-01 0.390E-03
 d Force =-0.1552903E+01[-0.167E+01,-0.144E+01]  d Ewald  =-0.1553140E+01 0.236E-03


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


    POTLOK:  cpu time      0.0904: 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    10.597568    0.832625
  FORCE total and by dimension   14.421491    8.926855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.709109  see above
  kinetic energy EKIN   =        12.596725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112384 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
    WAVPRE:  cpu time      0.2556: real time      0.2963
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135771.50 KBytes
  max/ min on nodes  :       6971.97       4313.10

    ORTHCH:  cpu time      0.2876: real time      0.2899
     LOOP+:  cpu time     10.6935: real time     10.8253


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0682
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.0673: real time      3.0926
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2330: real time      3.2600

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.5450481E-01  (-0.1431702E-02)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8443497 magnetization 

  free energy =  -0.181065457499E+04  energy without entropy=  -0.181065457499E+04


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1033: real time      0.1041
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2899: real time      0.2923
  RMM-DIIS:  cpu time      1.5201: real time      1.5342
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0812: real time      2.0995

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1904881E-02  (-0.1928212E-02)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8446567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327

  free energy =  -0.181065647987E+04  energy without entropy=  -0.181065647987E+04


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0655
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2864: real time      0.2890
  RMM-DIIS:  cpu time      1.5993: real time      1.6130
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1214: real time      2.1393

 eigenvalue-minimisations  :  1615
 total energy-change (2. order) :-0.3929055E-03  (-0.4085807E-03)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8451707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5797
  0.5797  0.5797

  free energy =  -0.181065687277E+04  energy without entropy=  -0.181065687277E+04


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2805: real time      0.2826
  RMM-DIIS:  cpu time      1.1151: real time      1.1244
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5531: real time      1.5659

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.4484306E-04  (-0.5067234E-04)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8451707 magnetization 

  free energy =  -0.181065691762E+04  energy without entropy=  -0.181065691762E+04


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




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


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8025: real time      0.8083
    FORCOR:  cpu time      0.1257: real time      0.1263
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.65691762 eV

  energy  without entropy=    -1810.65691762  energy(sigma->0) =    -1810.65691762
 
 d Force =-0.5186580E-01[-0.866E-01,-0.172E-01]  d Energy =-0.5219174E-01 0.326E-03
 d Force =-0.1275358E+01[-0.140E+01,-0.115E+01]  d Ewald  =-0.1275609E+01 0.251E-03


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


    POTLOK:  cpu time      0.0906: 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     9.998159    0.816051
  FORCE total and by dimension   14.134416    8.519144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.656918  see above
  kinetic energy EKIN   =        12.544428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112490 eV

  maximum distance moved by ions :      0.32E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   327.237
 mean temperature <T/S>/<1/S>  :   327.237

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.981
    WAVPRE:  cpu time      0.2679: real time      0.3096
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135775.68 KBytes
  max/ min on nodes  :       6971.12       4313.09

    ORTHCH:  cpu time      0.2870: real time      0.2892
     LOOP+:  cpu time     10.7855: real time     10.9164


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.1374: real time      3.1629
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0760
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3017: real time      3.3288

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) : 0.7101915E-01  (-0.2628530E-02)
 number of electron    1199.9999763 magnetization 
 augmentation part      -31.8438306 magnetization 

  free energy =  -0.181058585363E+04  energy without entropy=  -0.181058585363E+04


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0707
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.5310: real time      1.5435
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0745: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0536: real time      2.0702

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1897498E-02  (-0.1923171E-02)
 number of electron    1199.9999763 magnetization 
 augmentation part      -31.8449977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4732
  0.4732

  free energy =  -0.181058775112E+04  energy without entropy=  -0.181058775112E+04


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.4871: real time      1.5000
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0035: real time      2.0203

 eigenvalue-minimisations  :  1495
 total energy-change (2. order) :-0.2336273E-03  (-0.2449810E-03)
 number of electron    1199.9999763 magnetization 
 augmentation part      -31.8457234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3440
  0.3440  0.3440

  free energy =  -0.181058798475E+04  energy without entropy=  -0.181058798475E+04


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.1170: real time      1.1274
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5566: real time      1.5706

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.4491246E-04  (-0.4728115E-04)
 number of electron    1199.9999763 magnetization 
 augmentation part      -31.8457234 magnetization 

  free energy =  -0.181058802966E+04  energy without entropy=  -0.181058802966E+04


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




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


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8035: real time      0.8094
    FORCOR:  cpu time      0.1256: real time      0.1263
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.58802966 eV

  energy  without entropy=    -1810.58802966  energy(sigma->0) =    -1810.58802966
 
 d Force =-0.6867599E-01[-0.103E+00,-0.343E-01]  d Energy =-0.6888795E-01 0.212E-03
 d Force =-0.1029852E+01[-0.116E+01,-0.898E+00]  d Ewald  =-0.1030094E+01 0.243E-03


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


    POTLOK:  cpu time      0.0916: real time      0.1115


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.451339    0.801312
  FORCE total and by dimension   13.879128    8.151222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.588030  see above
  kinetic energy EKIN   =        12.475244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112786 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.964
    WAVPRE:  cpu time      0.2562: real time      0.2871
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135771.88 KBytes
  max/ min on nodes  :       6970.44       4313.12

    ORTHCH:  cpu time      0.2854: real time      0.2877
     LOOP+:  cpu time     10.7023: real time     10.8418


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      2.7599: real time      2.7829
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.9256: real time      2.9501

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.9253093E-01  (-0.2633282E-02)
 number of electron    1199.9999761 magnetization 
 augmentation part      -31.8484247 magnetization 

  free energy =  -0.181049545382E+04  energy without entropy=  -0.181049545382E+04


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1069: real time      0.1139
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2871: real time      0.2900
  RMM-DIIS:  cpu time      1.5399: real time      1.5525
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0999: real time      2.1235

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2255990E-02  (-0.2268230E-02)
 number of electron    1199.9999761 magnetization 
 augmentation part      -31.8471915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1001
  0.1001

  free energy =  -0.181049770981E+04  energy without entropy=  -0.181049770981E+04


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.5431: real time      1.5560
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0583: real time      2.0751

 eigenvalue-minimisations  :  1562
 total energy-change (2. order) :-0.2781849E-03  (-0.2944594E-03)
 number of electron    1199.9999761 magnetization 
 augmentation part      -31.8466417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0859
  0.1358  0.0360

  free energy =  -0.181049798800E+04  energy without entropy=  -0.181049798800E+04


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2846: real time      0.2869
  RMM-DIIS:  cpu time      1.1550: real time      1.1654
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5962: real time      1.6101

 eigenvalue-minimisations  :  1105
 total energy-change (2. order) :-0.5033892E-04  (-0.5622888E-04)
 number of electron    1199.9999761 magnetization 
 augmentation part      -31.8466417 magnetization 

  free energy =  -0.181049803834E+04  energy without entropy=  -0.181049803834E+04


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




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


    CHARGE:  cpu time      0.0791: real time      0.0797
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7983: real time      0.8040
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.49803834 eV

  energy  without entropy=    -1810.49803834  energy(sigma->0) =    -1810.49803834
 
 d Force =-0.8982196E-01[-0.125E+00,-0.549E-01]  d Energy =-0.8999133E-01 0.169E-03
 d Force =-0.8265214E+00[-0.967E+00,-0.686E+00]  d Ewald  =-0.8267240E+00 0.203E-03


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


    POTLOK:  cpu time      0.0907: real time      0.0913


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.949325    0.787126
  FORCE total and by dimension   13.633424    7.809214
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.498038  see above
  kinetic energy EKIN   =        12.384872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113166 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.947
    WAVPRE:  cpu time      0.2551: real time      0.2906
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135770.67 KBytes
  max/ min on nodes  :       6971.12       4312.84

    ORTHCH:  cpu time      0.2851: real time      0.2873
     LOOP+:  cpu time     10.4607: real time     10.5907


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time      2.8252: real time      2.8476
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.9898: real time      3.0136

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.1191302E+00  (-0.3132377E-02)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.8459787 magnetization 

  free energy =  -0.181037885777E+04  energy without entropy=  -0.181037885777E+04


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2819: real time      0.2844
  RMM-DIIS:  cpu time      1.4608: real time      1.4733
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9749: real time      1.9917

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2580966E-02  (-0.2679702E-02)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.8473656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2011
  0.2011

  free energy =  -0.181038143874E+04  energy without entropy=  -0.181038143874E+04


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.6221: real time      1.6358
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1374: real time      2.1551

 eigenvalue-minimisations  :  1615
 total energy-change (2. order) :-0.3524881E-03  (-0.3685283E-03)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.8482788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6084
  0.6084  0.6084

  free energy =  -0.181038179123E+04  energy without entropy=  -0.181038179123E+04


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.1579: real time      1.1683
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5970: real time      1.6109

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.8350052E-04  (-0.7253262E-04)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.8482788 magnetization 

  free energy =  -0.181038187473E+04  energy without entropy=  -0.181038187473E+04


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




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


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0577: real time      0.0580
    FORNL :  cpu time      0.7957: real time      0.8015
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.38187473 eV

  energy  without entropy=    -1810.38187473  energy(sigma->0) =    -1810.38187473
 
 d Force =-0.1163700E+00[-0.152E+00,-0.810E-01]  d Energy =-0.1161636E+00-0.206E-03
 d Force =-0.6717863E+00[-0.820E+00,-0.523E+00]  d Ewald  =-0.6719197E+00 0.133E-03


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


    POTLOK:  cpu time      0.1122: real time      0.1312


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.513234    0.774577
  FORCE total and by dimension   13.416069    7.505325
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.381875  see above
  kinetic energy EKIN   =        12.267983
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113892 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.936
    WAVPRE:  cpu time      0.2920: real time      0.3609
    FEWALD:  cpu time      0.0147: real time      0.0147

 real space projection operators:
  total allocation   :     135772.20 KBytes
  max/ min on nodes  :       6969.45       4313.91

    ORTHCH:  cpu time      0.2887: real time      0.2909
     LOOP+:  cpu time     10.5490: real time     10.7247


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0181: real time      0.0182
     EDDAV:  cpu time      3.6834: real time      3.7825
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0804: real time      0.0809
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8522: real time      3.9529

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1508615E+00  (-0.3600744E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8574315 magnetization 

  free energy =  -0.181023092976E+04  energy without entropy=  -0.181023092976E+04


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0688
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.5541: real time      0.5573
  RMM-DIIS:  cpu time      2.1348: real time      2.1498
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9235: real time      2.9442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2952861E-02  (-0.3473174E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8555726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9631
  0.9631

  free energy =  -0.181023388262E+04  energy without entropy=  -0.181023388262E+04


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.6701: real time      1.6845
    ORTHCH:  cpu time      0.0745: real time      0.0758
       DOS:  cpu time      0.0004: real time      1.0480
    CHARGE:  cpu time      0.0748: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1896: real time      3.2566

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.5291063E-03  (-0.5819297E-03)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8528442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3068
  1.3068  1.3068

  free energy =  -0.181023441173E+04  energy without entropy=  -0.181023441173E+04


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1042
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.3035: real time      1.3146
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7765: real time      1.7939

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.5242006E-04  (-0.9531186E-04)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8528442 magnetization 

  free energy =  -0.181023446415E+04  energy without entropy=  -0.181023446415E+04


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




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


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8621: real time      0.8679
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0610: real time      0.0613
    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  =     -1810.23446415 eV

  energy  without entropy=    -1810.23446415  energy(sigma->0) =    -1810.23446415
 
 d Force =-0.1472847E+00[-0.182E+00,-0.112E+00]  d Energy =-0.1474106E+00 0.126E-03
 d Force =-0.5675030E+00[-0.724E+00,-0.411E+00]  d Ewald  =-0.5675483E+00 0.453E-04


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


    POTLOK:  cpu time      0.1261: real time      0.1287


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.146839    0.764739
  FORCE total and by dimension   13.245670    7.235188
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.234464  see above
  kinetic energy EKIN   =        12.120270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114194 eV

  maximum distance moved by ions :      0.39E-02

 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.931
    WAVPRE:  cpu time      0.2545: real time      0.2671
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135770.52 KBytes
  max/ min on nodes  :       6968.20       4314.58

    ORTHCH:  cpu time      0.2992: real time      0.3013
     LOOP+:  cpu time     12.6310: real time     13.8662


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      2.8316: real time      2.8545
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0795: real time      0.0800
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0005: real time      3.0250

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1856424E+00  (-0.4326372E-02)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8538365 magnetization 

  free energy =  -0.181004876931E+04  energy without entropy=  -0.181004876931E+04


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0915
    SETDIJ:  cpu time      0.0207: real time      0.0208
    EDDIAG:  cpu time      0.2891: real time      0.2913
  RMM-DIIS:  cpu time      1.4535: real time      1.4659
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0016: real time      2.0181

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3096098E-02  (-0.3813134E-02)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8565448 magnetization 

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

  free energy =  -0.181005186541E+04  energy without entropy=  -0.181005186541E+04


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2844: real time      0.2868
  RMM-DIIS:  cpu time      1.6415: real time      1.6560
    ORTHCH:  cpu time      0.0872: real time      0.0877
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1756: real time      2.1943

 eigenvalue-minimisations  :  1638
 total energy-change (2. order) :-0.3635393E-03  (-0.5079458E-03)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8586146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4471
  1.1095  1.7847

  free energy =  -0.181005222895E+04  energy without entropy=  -0.181005222895E+04


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1130
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3483: real time      0.3510
  RMM-DIIS:  cpu time      1.2969: real time      1.3084
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9250: real time      1.9411

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.7187044E-04  (-0.1042247E-03)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8583634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2110
  1.8362  1.1217  0.6750

  free energy =  -0.181005230082E+04  energy without entropy=  -0.181005230082E+04


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2827: real time      0.2848
  RMM-DIIS:  cpu time      0.9925: real time      1.0012
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4442

 eigenvalue-minimisations  :   949
 total energy-change (2. order) :-0.1129926E-04  (-0.1665652E-04)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8583634 magnetization 

  free energy =  -0.181005231212E+04  energy without entropy=  -0.181005231212E+04


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




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


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0476: real time      0.0479
    FORNL :  cpu time      0.8006: real time      0.8062
    FORCOR:  cpu time      0.1237: real time      0.1242
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.05231212 eV

  energy  without entropy=    -1810.05231212  energy(sigma->0) =    -1810.05231212
 
 d Force =-0.1818374E+00[-0.217E+00,-0.146E+00]  d Energy =-0.1821520E+00 0.315E-03
 d Force =-0.5114200E+00[-0.674E+00,-0.348E+00]  d Ewald  =-0.5113599E+00-0.601E-04


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


    POTLOK:  cpu time      0.0907: real time      0.0913


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.872889    0.758978
  FORCE total and by dimension   13.145882    7.001895
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.052312  see above
  kinetic energy EKIN   =        11.938130
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114182 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.927 BETA=-0.933
    WAVPRE:  cpu time      0.2502: real time      0.2882
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135771.30 KBytes
  max/ min on nodes  :       6965.37       4314.59

    ORTHCH:  cpu time      0.2883: real time      0.2905
     LOOP+:  cpu time     12.3107: real time     12.4505


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      2.6538: real time      2.6744
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8171: real time      2.8393

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2229350E+00  (-0.3843444E-02)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8649917 magnetization 

  free energy =  -0.180982936578E+04  energy without entropy=  -0.180982936578E+04


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0698
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3683: real time      0.3717
  RMM-DIIS:  cpu time      1.5601: real time      1.5728
    ORTHCH:  cpu time      0.6647: real time      0.6671
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7587: real time      2.7784

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3351669E-02  (-0.3486696E-02)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8653515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5124
  0.5124

  free energy =  -0.180983271745E+04  energy without entropy=  -0.180983271745E+04


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.6814: real time      1.6956
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1972: real time      2.2156

 eigenvalue-minimisations  :  1641
 total energy-change (2. order) :-0.3518464E-03  (-0.4059444E-03)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8658546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  0.7472  0.7472

  free energy =  -0.180983306929E+04  energy without entropy=  -0.180983306929E+04


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2838: real time      0.2860
  RMM-DIIS:  cpu time      1.2123: real time      1.2228
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6530: real time      1.6670

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.5331986E-04  (-0.7325454E-04)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8658546 magnetization 

  free energy =  -0.180983312261E+04  energy without entropy=  -0.180983312261E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7948: real time      0.8014
    FORCOR:  cpu time      0.1247: real time      0.1254
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.83312261 eV

  energy  without entropy=    -1809.83312261  energy(sigma->0) =    -1809.83312261
 
 d Force =-0.2190242E+00[-0.254E+00,-0.184E+00]  d Energy =-0.2191895E+00 0.165E-03
 d Force =-0.4977911E+00[-0.665E+00,-0.330E+00]  d Ewald  =-0.4976209E+00-0.170E-03


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


    POTLOK:  cpu time      0.0915: real time      0.0920


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.699436    0.758695
  FORCE total and by dimension   13.140984    6.806117
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.833123  see above
  kinetic energy EKIN   =        11.718968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114155 eV

  maximum distance moved by ions :      0.41E-02

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.950
    WAVPRE:  cpu time      0.2555: real time      0.2951
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135771.24 KBytes
  max/ min on nodes  :       6966.01       4314.78

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.2036: real time     11.3320


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      2.6589: real time      2.6808
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8227: real time      2.8461

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2599008E+00  (-0.3454890E-02)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8733455 magnetization 

  free energy =  -0.180957316847E+04  energy without entropy=  -0.180957316847E+04


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2836: real time      0.2858
  RMM-DIIS:  cpu time      1.4862: real time      1.4991
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0042: real time      2.0211

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3439194E-02  (-0.3514390E-02)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8740493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7489
  0.7489

  free energy =  -0.180957660766E+04  energy without entropy=  -0.180957660766E+04


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0916
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2825: real time      0.2850
  RMM-DIIS:  cpu time      1.5759: real time      1.5917
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1120: real time      2.1358

 eigenvalue-minimisations  :  1581
 total energy-change (2. order) :-0.2984848E-03  (-0.3430240E-03)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8744875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0374
  1.0374  1.0374

  free energy =  -0.180957690615E+04  energy without entropy=  -0.180957690615E+04


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2835: real time      0.2861
  RMM-DIIS:  cpu time      1.1899: real time      1.2014
    ORTHCH:  cpu time      0.0725: real time      0.0730
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6317: real time      1.6473

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.6818444E-04  (-0.6929674E-04)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8744875 magnetization 

  free energy =  -0.180957697433E+04  energy without entropy=  -0.180957697433E+04


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




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


    CHARGE:  cpu time      0.0754: real time      0.0759
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8012: real time      0.8078
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0597: real time      0.0602
    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  =     -1809.57697433 eV

  energy  without entropy=    -1809.57697433  energy(sigma->0) =    -1809.57697433
 
 d Force =-0.2559533E+00[-0.290E+00,-0.222E+00]  d Energy =-0.2561483E+00 0.195E-03
 d Force =-0.5175567E+00[-0.687E+00,-0.348E+00]  d Ewald  =-0.5172875E+00-0.269E-03


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


    POTLOK:  cpu time      0.0933: real time      0.0940


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.621586    0.763752
  FORCE total and by dimension   13.228570    6.645590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.576974  see above
  kinetic energy EKIN   =        11.463043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113931 eV

  maximum distance moved by ions :      0.41E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.977
    WAVPRE:  cpu time      0.2634: real time      0.2729
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135773.15 KBytes
  max/ min on nodes  :       6966.62       4313.28

    ORTHCH:  cpu time      0.2879: real time      0.2902
     LOOP+:  cpu time     10.3640: real time     10.4693


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      2.7178: real time      2.7392
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0758: real time      0.0770
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8822: real time      2.9058

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) : 0.2945727E+00  (-0.3648075E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8841438 magnetization 

  free energy =  -0.180928233345E+04  energy without entropy=  -0.180928233345E+04


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.4660: real time      1.4791
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9930: real time      2.0101

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3696140E-02  (-0.3744044E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8845376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092

  free energy =  -0.180928602959E+04  energy without entropy=  -0.180928602959E+04


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2853
  RMM-DIIS:  cpu time      1.6085: real time      1.6224
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1242: real time      2.1421

 eigenvalue-minimisations  :  1651
 total energy-change (2. order) :-0.3575452E-03  (-0.4189110E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8847245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  0.7575  0.7575

  free energy =  -0.180928638713E+04  energy without entropy=  -0.180928638713E+04


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.2031: real time      1.2134
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6412: real time      1.6550

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.5797412E-04  (-0.7349867E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8847245 magnetization 

  free energy =  -0.180928644511E+04  energy without entropy=  -0.180928644511E+04


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




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


    CHARGE:  cpu time      0.0751: real time      0.0755
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8032: real time      0.8097
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.28644511 eV

  energy  without entropy=    -1809.28644511  energy(sigma->0) =    -1809.28644511
 
 d Force =-0.2902748E+00[-0.323E+00,-0.257E+00]  d Energy =-0.2905292E+00 0.254E-03
 d Force =-0.5600032E+00[-0.729E+00,-0.391E+00]  d Ewald  =-0.5596494E+00-0.354E-03


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


    POTLOK:  cpu time      0.0916: real time      0.0921


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.644453    0.774684
  FORCE total and by dimension   13.417923    6.519783
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.286445  see above
  kinetic energy EKIN   =        11.172967
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113478 eV

  maximum distance moved by ions :      0.41E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.2563: real time      0.3097
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135769.88 KBytes
  max/ min on nodes  :       6967.30       4313.63

    ORTHCH:  cpu time      0.2841: real time      0.2863
     LOOP+:  cpu time     10.4227: real time     10.5626


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      2.8673: real time      2.8902
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0300: real time      3.0543

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3241364E+00  (-0.4399939E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8959430 magnetization 

  free energy =  -0.180896225073E+04  energy without entropy=  -0.180896225073E+04


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0194
    EDDIAG:  cpu time      0.2880: real time      0.2902
  RMM-DIIS:  cpu time      1.5033: real time      1.5161
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0763: real time      0.0772
    MIXING:  cpu time      0.0013: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.0265: real time      2.0457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3662600E-02  (-0.3661884E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8954896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5370
  0.5370

  free energy =  -0.180896591333E+04  energy without entropy=  -0.180896591333E+04


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.6008: real time      1.6143
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1163: real time      2.1339

 eigenvalue-minimisations  :  1638
 total energy-change (2. order) :-0.3223812E-03  (-0.3744578E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8954376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9291
  0.9291  0.9291

  free energy =  -0.180896623571E+04  energy without entropy=  -0.180896623571E+04


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0783
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.2255: real time      1.2359
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6769: real time      1.6915

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.6229291E-04  (-0.7120498E-04)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8954376 magnetization 

  free energy =  -0.180896629800E+04  energy without entropy=  -0.180896629800E+04


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




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


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8011: real time      0.8067
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1808.96629800 eV

  energy  without entropy=    -1808.96629800  energy(sigma->0) =    -1808.96629800
 
 d Force =-0.3199256E+00[-0.351E+00,-0.289E+00]  d Energy =-0.3201471E+00 0.221E-03
 d Force =-0.6136640E+00[-0.780E+00,-0.448E+00]  d Ewald  =-0.6132622E+00-0.402E-03


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


    POTLOK:  cpu time      0.0912: 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     7.741368    0.790207
  FORCE total and by dimension   13.686795    6.418541
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.966298  see above
  kinetic energy EKIN   =        10.853384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112914 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 2.035 BETA=-1.041
    WAVPRE:  cpu time      0.2631: real time      0.2722
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135769.75 KBytes
  max/ min on nodes  :       6967.62       4311.71

    ORTHCH:  cpu time      0.2898: real time      0.2921
     LOOP+:  cpu time     10.6434: real time     10.7411


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      2.8479: real time      2.8706
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0987
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0370: real time      3.0613

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) : 0.3472931E+00  (-0.4856291E-02)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9076567 magnetization 

  free energy =  -0.180861894259E+04  energy without entropy=  -0.180861894259E+04


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0689
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3578: real time      0.3602
  RMM-DIIS:  cpu time      1.5042: real time      1.5199
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0965: real time      2.1175

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3772740E-02  (-0.3928321E-02)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9078455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9031
  0.9031

  free energy =  -0.180862271533E+04  energy without entropy=  -0.180862271533E+04


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.5900: real time      1.6034
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1066: real time      2.1242

 eigenvalue-minimisations  :  1621
 total energy-change (2. order) :-0.3386560E-03  (-0.3993631E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9079022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1018
  1.1018  1.1018

  free energy =  -0.180862305399E+04  energy without entropy=  -0.180862305399E+04


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.2338: real time      1.2442
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6754: real time      1.6895

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.7580943E-04  (-0.8339657E-04)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9079022 magnetization 

  free energy =  -0.180862312980E+04  energy without entropy=  -0.180862312980E+04


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




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


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8018: real time      0.8079
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0599: real time      0.0603
    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  =     -1808.62312980 eV

  energy  without entropy=    -1808.62312980  energy(sigma->0) =    -1808.62312980
 
 d Force =-0.3427276E+00[-0.372E+00,-0.314E+00]  d Energy =-0.3431682E+00 0.441E-03
 d Force =-0.6674170E+00[-0.828E+00,-0.507E+00]  d Ewald  =-0.6669879E+00-0.429E-03


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


    POTLOK:  cpu time      0.0954: 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     7.910765    0.809644
  FORCE total and by dimension   14.023440    6.346075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.623130  see above
  kinetic energy EKIN   =        10.511115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112015 eV

  maximum distance moved by ions :      0.39E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   302.481
 mean temperature <T/S>/<1/S>  :   302.481

 Prediction of Wavefunctions ALPHA= 2.053 BETA=-1.059
    WAVPRE:  cpu time      0.2632: real time      0.2872
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135772.24 KBytes
  max/ min on nodes  :       6967.31       4310.97

    ORTHCH:  cpu time      0.2837: real time      0.2859
     LOOP+:  cpu time     10.7290: real time     10.8463


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      2.9039: real time      2.9278
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0671: real time      3.0927

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3621073E+00  (-0.4687065E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9214431 magnetization 

  free energy =  -0.180826094673E+04  energy without entropy=  -0.180826094673E+04


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0700
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2837: real time      0.2859
  RMM-DIIS:  cpu time      1.4630: real time      1.4756
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9845: real time      2.0012

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3800813E-02  (-0.3817502E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9204953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930

  free energy =  -0.180826474754E+04  energy without entropy=  -0.180826474754E+04


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2827: real time      0.2849
  RMM-DIIS:  cpu time      1.6265: real time      1.6407
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1433: real time      2.1615

 eigenvalue-minimisations  :  1665
 total energy-change (2. order) :-0.3626898E-03  (-0.4240458E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9201871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  0.7734  0.7734

  free energy =  -0.180826511023E+04  energy without entropy=  -0.180826511023E+04


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.2257: real time      1.2364
    ORTHCH:  cpu time      0.0698: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6630: real time      1.6773

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.7277609E-04  (-0.8350573E-04)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9201871 magnetization 

  free energy =  -0.180826518301E+04  energy without entropy=  -0.180826518301E+04


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




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


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0634: real time      0.0636
    FORNL :  cpu time      0.8737: real time      0.8820
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0630: real time      0.0634
    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  =     -1808.26518301 eV

  energy  without entropy=    -1808.26518301  energy(sigma->0) =    -1808.26518301
 
 d Force =-0.3574976E+00[-0.384E+00,-0.331E+00]  d Energy =-0.3579468E+00 0.449E-03
 d Force =-0.7115688E+00[-0.865E+00,-0.559E+00]  d Ewald  =-0.7111475E+00-0.421E-03


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


    POTLOK:  cpu time      0.0897: real time      0.0903


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.129149    0.831394
  FORCE total and by dimension   14.400159    6.291301
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.265183  see above
  kinetic energy EKIN   =        10.154154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111029 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.059 BETA=-1.064
    WAVPRE:  cpu time      0.2575: real time      0.2943
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135776.82 KBytes
  max/ min on nodes  :       6968.12       4311.26

    ORTHCH:  cpu time      0.2878: real time      0.2899
     LOOP+:  cpu time     10.7319: real time     10.8607


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      2.8759: real time      2.8982
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0758: real time      0.0764
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0401: real time      3.0641

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.3676063E+00  (-0.4088347E-02)
 number of electron    1199.9999783 magnetization 
 augmentation part      -31.9333125 magnetization 

  free energy =  -0.180789750389E+04  energy without entropy=  -0.180789750389E+04


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2907: real time      0.2930
  RMM-DIIS:  cpu time      1.4725: real time      1.4852
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9985: real time      2.0154

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3597470E-02  (-0.3593401E-02)
 number of electron    1199.9999783 magnetization 
 augmentation part      -31.9331378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4985
  0.4985

  free energy =  -0.180790110136E+04  energy without entropy=  -0.180790110136E+04


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.6718: real time      1.6861
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1888: real time      2.2072

 eigenvalue-minimisations  :  1686
 total energy-change (2. order) :-0.3957909E-03  (-0.4421305E-03)
 number of electron    1199.9999783 magnetization 
 augmentation part      -31.9332027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9418
  0.9418  0.9418

  free energy =  -0.180790149715E+04  energy without entropy=  -0.180790149715E+04


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2807: real time      0.2829
  RMM-DIIS:  cpu time      1.1982: real time      1.2087
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6364: real time      1.6504

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.6904304E-04  (-0.8165138E-04)
 number of electron    1199.9999783 magnetization 
 augmentation part      -31.9332027 magnetization 

  free energy =  -0.180790156620E+04  energy without entropy=  -0.180790156620E+04


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




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


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.7958: real time      0.8031
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0636: real time      0.0640
    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  =     -1807.90156620 eV

  energy  without entropy=    -1807.90156620  energy(sigma->0) =    -1807.90156620
 
 d Force =-0.3632262E+00[-0.387E+00,-0.339E+00]  d Energy =-0.3636168E+00 0.391E-03
 d Force =-0.7390657E+00[-0.883E+00,-0.595E+00]  d Ewald  =-0.7386621E+00-0.404E-03


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


    POTLOK:  cpu time      0.0916: real time      0.0922


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.373955    0.853278
  FORCE total and by dimension   14.779214    6.250891
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.901566  see above
  kinetic energy EKIN   =         9.791479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110087 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 2.054 BETA=-1.057
    WAVPRE:  cpu time      0.2600: real time      0.2938
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135784.88 KBytes
  max/ min on nodes  :       6968.19       4311.45

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     10.6487: real time     10.7715


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time      2.8996: real time      2.9242
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0626: real time      3.0888

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.3633167E+00  (-0.3730050E-02)
 number of electron    1199.9999785 magnetization 
 augmentation part      -31.9470161 magnetization 

  free energy =  -0.180753818047E+04  energy without entropy=  -0.180753818047E+04


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0936
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2877: real time      0.2901
  RMM-DIIS:  cpu time      1.4602: real time      1.4726
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0043: real time      2.0251

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3192736E-02  (-0.3307010E-02)
 number of electron    1199.9999785 magnetization 
 augmentation part      -31.9462681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8316
  0.8316

  free energy =  -0.180754137320E+04  energy without entropy=  -0.180754137320E+04


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.5988: real time      1.6124
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1156: real time      2.1334

 eigenvalue-minimisations  :  1635
 total energy-change (2. order) :-0.3053083E-03  (-0.3602413E-03)
 number of electron    1199.9999785 magnetization 
 augmentation part      -31.9459856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0716
  1.0716  1.0716

  free energy =  -0.180754167851E+04  energy without entropy=  -0.180754167851E+04


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      1.1974: real time      1.2080
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6355: real time      1.6496

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.6960640E-04  (-0.7626630E-04)
 number of electron    1199.9999785 magnetization 
 augmentation part      -31.9459856 magnetization 

  free energy =  -0.180754174812E+04  energy without entropy=  -0.180754174812E+04


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




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


    CHARGE:  cpu time      0.0986: real time      0.0991
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8706: real time      0.8768
    FORCOR:  cpu time      0.1266: real time      0.1275
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1807.54174812 eV

  energy  without entropy=    -1807.54174812  energy(sigma->0) =    -1807.54174812
 
 d Force =-0.3594645E+00[-0.381E+00,-0.338E+00]  d Energy =-0.3598181E+00 0.354E-03
 d Force =-0.7460611E+00[-0.882E+00,-0.611E+00]  d Ewald  =-0.7456779E+00-0.383E-03


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


    POTLOK:  cpu time      0.0923: real time      0.0929


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.640852    0.873615
  FORCE total and by dimension   15.131457    6.220746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.541748  see above
  kinetic energy EKIN   =         9.432525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109223 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.041 BETA=-1.045
    WAVPRE:  cpu time      0.2583: real time      0.2910
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135780.00 KBytes
  max/ min on nodes  :       6967.82       4311.05

    ORTHCH:  cpu time      0.2876: real time      0.2897
     LOOP+:  cpu time     10.7008: real time     10.8274


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0682
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      2.6430: real time      2.6641
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8071: real time      2.8297

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) : 0.3505505E+00  (-0.3099390E-02)
 number of electron    1199.9999787 magnetization 
 augmentation part      -31.9592645 magnetization 

  free energy =  -0.180719112799E+04  energy without entropy=  -0.180719112799E+04


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0787
    SETDIJ:  cpu time      0.0230: real time      0.0230
    EDDIAG:  cpu time      0.3272: real time      0.3297
  RMM-DIIS:  cpu time      1.4579: real time      1.4708
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0358: real time      2.0530

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2765175E-02  (-0.2780804E-02)
 number of electron    1199.9999787 magnetization 
 augmentation part      -31.9587096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7344
  0.7344

  free energy =  -0.180719389316E+04  energy without entropy=  -0.180719389316E+04


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.5922: real time      1.6112
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1082: real time      2.1311

 eigenvalue-minimisations  :  1617
 total energy-change (2. order) :-0.2538362E-03  (-0.2916730E-03)
 number of electron    1199.9999787 magnetization 
 augmentation part      -31.9585087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7381
  0.7381  0.7381

  free energy =  -0.180719414700E+04  energy without entropy=  -0.180719414700E+04


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.2028: real time      1.2130
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6416: real time      1.6552

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.5484122E-04  (-0.5984925E-04)
 number of electron    1199.9999787 magnetization 
 augmentation part      -31.9585087 magnetization 

  free energy =  -0.180719420184E+04  energy without entropy=  -0.180719420184E+04


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




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


    CHARGE:  cpu time      0.0765: real time      0.0770
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7976: real time      0.8037
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0717: real time      0.0720
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.19420184 eV

  energy  without entropy=    -1807.19420184  energy(sigma->0) =    -1807.19420184
 
 d Force =-0.3470926E+00[-0.367E+00,-0.327E+00]  d Energy =-0.3475463E+00 0.454E-03
 d Force =-0.7324212E+00[-0.860E+00,-0.605E+00]  d Ewald  =-0.7320772E+00-0.344E-03


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


    POTLOK:  cpu time      0.1260: real time      0.1269


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.909062    0.890912
  FORCE total and by dimension   15.431044    6.193736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0176: real time      0.0255

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.194202  see above
  kinetic energy EKIN   =         9.085851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108351 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.025 BETA=-1.028
    WAVPRE:  cpu time      0.2876: real time      0.3025
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135769.62 KBytes
  max/ min on nodes  :       6967.38       4310.51

    ORTHCH:  cpu time      0.2839: real time      0.2862
     LOOP+:  cpu time     10.4661: real time     10.5821


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      2.7599: real time      2.7841
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9240: real time      2.9497

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3308298E+00  (-0.2304022E-02)
 number of electron    1199.9999791 magnetization 
 augmentation part      -31.9709139 magnetization 

  free energy =  -0.180686331718E+04  energy without entropy=  -0.180686331718E+04


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0679
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2883: real time      0.2905
  RMM-DIIS:  cpu time      1.4625: real time      1.4751
    ORTHCH:  cpu time      0.0695: real time      0.0701
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9849: real time      2.0022

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2462321E-02  (-0.2463015E-02)
 number of electron    1199.9999791 magnetization 
 augmentation part      -31.9706410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5956
  0.5956

  free energy =  -0.180686577951E+04  energy without entropy=  -0.180686577951E+04


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.6191: real time      1.6329
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1330: real time      2.1507

 eigenvalue-minimisations  :  1637
 total energy-change (2. order) :-0.2878895E-03  (-0.3154142E-03)
 number of electron    1199.9999791 magnetization 
 augmentation part      -31.9705566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8817
  0.8817  0.8817

  free energy =  -0.180686606740E+04  energy without entropy=  -0.180686606740E+04


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




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.1266: real time      1.1363
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5656: real time      1.5789

 eigenvalue-minimisations  :  1109
 total energy-change (2. order) :-0.5184196E-04  (-0.5724641E-04)
 number of electron    1199.9999791 magnetization 
 augmentation part      -31.9705566 magnetization 

  free energy =  -0.180686611924E+04  energy without entropy=  -0.180686611924E+04


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




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


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8296: real time      0.8357
    FORCOR:  cpu time      0.1248: real time      0.1254
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.86611924 eV

  energy  without entropy=    -1806.86611924  energy(sigma->0) =    -1806.86611924
 
 d Force =-0.3277791E+00[-0.346E+00,-0.310E+00]  d Energy =-0.3280826E+00 0.304E-03
 d Force =-0.7015371E+00[-0.822E+00,-0.581E+00]  d Ewald  =-0.7012302E+00-0.307E-03


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


    POTLOK:  cpu time      0.1276: real time      0.1519


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.162363    0.903812
  FORCE total and by dimension   15.654488    6.162677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.866119  see above
  kinetic energy EKIN   =         8.758364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107755 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
    WAVPRE:  cpu time      0.2577: real time      0.3079
    FEWALD:  cpu time      0.0116: real time      0.0117

 real space projection operators:
  total allocation   :     135776.46 KBytes
  max/ min on nodes  :       6967.14       4310.63

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     10.4603: real time     10.6223


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.1166: real time      3.1417
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0759: real time      0.0765
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2813: real time      3.3080

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.3060573E+00  (-0.2475755E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -31.9825147 magnetization 

  free energy =  -0.180656001010E+04  energy without entropy=  -0.180656001010E+04


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2881: real time      0.2903
  RMM-DIIS:  cpu time      1.4749: real time      1.4877
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9990: real time      2.0160

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2064948E-02  (-0.2122745E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -31.9823348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  0.7754

  free energy =  -0.180656207505E+04  energy without entropy=  -0.180656207505E+04


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0925
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2834: real time      0.2856
  RMM-DIIS:  cpu time      1.5911: real time      1.6049
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1155: real time      0.1161
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      2.1765: real time      2.1944

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2065906E-03  (-0.2322118E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -31.9821317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0505
  1.0505  1.0505

  free energy =  -0.180656228164E+04  energy without entropy=  -0.180656228164E+04


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




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0707: real time      0.0716
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.0965: real time      1.1060
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5410: real time      1.5543

 eigenvalue-minimisations  :  1075
 total energy-change (2. order) :-0.4218470E-04  (-0.4771115E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -31.9821317 magnetization 

  free energy =  -0.180656232382E+04  energy without entropy=  -0.180656232382E+04


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




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


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7960: real time      0.8020
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1806.56232382 eV

  energy  without entropy=    -1806.56232382  energy(sigma->0) =    -1806.56232382
 
 d Force =-0.3035310E+00[-0.321E+00,-0.287E+00]  d Energy =-0.3037954E+00 0.264E-03
 d Force =-0.6595440E+00[-0.776E+00,-0.543E+00]  d Ewald  =-0.6592785E+00-0.266E-03


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


    POTLOK:  cpu time      0.0950: real time      0.0960


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.393543    0.911829
  FORCE total and by dimension   15.793342    6.125106
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.562324  see above
  kinetic energy EKIN   =         8.454976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  218.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107348 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
    WAVPRE:  cpu time      0.2570: real time      0.2798
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135779.69 KBytes
  max/ min on nodes  :       6967.25       4310.50

    ORTHCH:  cpu time      0.2876: real time      0.2899
     LOOP+:  cpu time     10.7799: real time     10.8914


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.2215: real time      3.2486
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      0.0751: real time      0.0757
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.3930: real time      3.4216

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) : 0.2789419E+00  (-0.1712729E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -31.9929691 magnetization 

  free energy =  -0.180628333969E+04  energy without entropy=  -0.180628333969E+04


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0893
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2866: real time      0.2889
  RMM-DIIS:  cpu time      1.4836: real time      1.4966
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0255: real time      2.0427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1852968E-02  (-0.1880081E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -31.9928548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064

  free energy =  -0.180628519266E+04  energy without entropy=  -0.180628519266E+04


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.5579: real time      1.5715
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0718: real time      2.0895

 eigenvalue-minimisations  :  1593
 total energy-change (2. order) :-0.2212076E-03  (-0.2383036E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -31.9926901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8363
  0.8363  0.8363

  free energy =  -0.180628541387E+04  energy without entropy=  -0.180628541387E+04


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




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3878: real time      0.3904
  RMM-DIIS:  cpu time      1.1056: real time      1.1154
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6495: real time      1.6631

 eigenvalue-minimisations  :  1049
 total energy-change (2. order) :-0.3653833E-04  (-0.4200844E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -31.9926901 magnetization 

  free energy =  -0.180628545041E+04  energy without entropy=  -0.180628545041E+04


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




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


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8012: real time      0.8070
    FORCOR:  cpu time      0.1235: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1806.28545041 eV

  energy  without entropy=    -1806.28545041  energy(sigma->0) =    -1806.28545041
 
 d Force =-0.2765925E+00[-0.293E+00,-0.260E+00]  d Energy =-0.2768734E+00 0.281E-03
 d Force =-0.6137438E+00[-0.727E+00,-0.500E+00]  d Ewald  =-0.6135147E+00-0.229E-03


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


    POTLOK:  cpu time      0.0927: real time      0.1171


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.595910    0.915308
  FORCE total and by dimension   15.853604    6.079701
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.285450  see above
  kinetic energy EKIN   =         8.178388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  211.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107062 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.981
    WAVPRE:  cpu time      0.2600: real time      0.3014
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135779.64 KBytes
  max/ min on nodes  :       6967.19       4310.77

    ORTHCH:  cpu time      0.2897: real time      0.2919
     LOOP+:  cpu time     10.9303: real time     11.0872


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.4126: real time      3.4399
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.5769: real time      3.6058

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.2511449E+00  (-0.1972440E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.0022655 magnetization 

  free energy =  -0.180603426898E+04  energy without entropy=  -0.180603426898E+04


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2890: real time      0.2912
  RMM-DIIS:  cpu time      1.4705: real time      1.4835
    ORTHCH:  cpu time      0.0730: real time      0.0735
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9958: real time      2.0127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1586378E-02  (-0.1596035E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.0026564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  0.5849

  free energy =  -0.180603585536E+04  energy without entropy=  -0.180603585536E+04


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.6200: real time      1.6333
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1339: real time      2.1513

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1985807E-03  (-0.2122600E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.0026937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8471
  0.8471  0.8471

  free energy =  -0.180603605394E+04  energy without entropy=  -0.180603605394E+04


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




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2801: real time      0.2823
  RMM-DIIS:  cpu time      1.0807: real time      1.0902
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5167: real time      1.5299

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.3394780E-04  (-0.4029920E-04)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.0026937 magnetization 

  free energy =  -0.180603608789E+04  energy without entropy=  -0.180603608789E+04


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




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


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8022: real time      0.8082
    FORCOR:  cpu time      0.1261: real time      0.1267
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1806.03608789 eV

  energy  without entropy=    -1806.03608789  energy(sigma->0) =    -1806.03608789
 
 d Force =-0.2491633E+00[-0.266E+00,-0.233E+00]  d Energy =-0.2493625E+00 0.199E-03
 d Force =-0.5717670E+00[-0.685E+00,-0.458E+00]  d Ewald  =-0.5715921E+00-0.175E-03


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


    POTLOK:  cpu time      0.0914: real time      0.0920


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.745901    0.914061
  FORCE total and by dimension   15.831996    6.085093
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.036088  see above
  kinetic energy EKIN   =         7.929109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  205.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106979 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.968
    WAVPRE:  cpu time      0.2598: real time      0.2698
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135776.65 KBytes
  max/ min on nodes  :       6968.87       4311.40

    ORTHCH:  cpu time      0.2868: real time      0.2889
     LOOP+:  cpu time     11.0461: real time     11.1493


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0678
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.3681: real time      3.3973
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.5344: real time      3.5654

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.2245715E+00  (-0.1836663E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.0116447 magnetization 

  free energy =  -0.180581148244E+04  energy without entropy=  -0.180581148244E+04


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.3298: real time      0.3322
  RMM-DIIS:  cpu time      1.4644: real time      1.4777
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0297: real time      2.0471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1328345E-02  (-0.1372723E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.0119075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711

  free energy =  -0.180581281079E+04  energy without entropy=  -0.180581281079E+04


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.5224: real time      1.5356
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0371: real time      2.0543

 eigenvalue-minimisations  :  1553
 total energy-change (2. order) :-0.1575542E-03  (-0.1731963E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.0117666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9158
  0.9158  0.9158

  free energy =  -0.180581296834E+04  energy without entropy=  -0.180581296834E+04


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




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.0644: real time      1.0736
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5039: real time      1.5168

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.2332959E-04  (-0.3074096E-04)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.0117666 magnetization 

  free energy =  -0.180581299167E+04  energy without entropy=  -0.180581299167E+04


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




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


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8031: real time      0.8091
    FORCOR:  cpu time      0.1248: real time      0.1254
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1805.81299167 eV

  energy  without entropy=    -1805.81299167  energy(sigma->0) =    -1805.81299167
 
 d Force =-0.2229279E+00[-0.240E+00,-0.206E+00]  d Energy =-0.2230962E+00 0.168E-03
 d Force =-0.5401708E+00[-0.655E+00,-0.426E+00]  d Ewald  =-0.5400524E+00-0.118E-03


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


    POTLOK:  cpu time      0.0905: 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     9.848486    0.909533
  FORCE total and by dimension   15.753566    6.230089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.812992  see above
  kinetic energy EKIN   =         7.705986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  199.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107006 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.959
    WAVPRE:  cpu time      0.2541: real time      0.3138
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135774.99 KBytes
  max/ min on nodes  :       6968.73       4310.21

    ORTHCH:  cpu time      0.2855: real time      0.2881
     LOOP+:  cpu time     10.8857: real time     11.0373


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0785
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.5969: real time      3.6625
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0762: real time      0.0767
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7722: real time      3.8396

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.2005205E+00  (-0.1093508E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0194892 magnetization 

  free energy =  -0.180561244780E+04  energy without entropy=  -0.180561244780E+04


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2900: real time      0.2924
  RMM-DIIS:  cpu time      1.5133: real time      1.5261
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0747: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0369: real time      2.0539

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1078649E-02  (-0.1106278E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0200807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  0.7153

  free energy =  -0.180561352645E+04  energy without entropy=  -0.180561352645E+04


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.4805: real time      1.4932
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9957: real time      2.0126

 eigenvalue-minimisations  :  1494
 total energy-change (2. order) :-0.1381893E-03  (-0.1455144E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0201430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8327
  0.8327  0.8327

  free energy =  -0.180561366464E+04  energy without entropy=  -0.180561366464E+04


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




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.0242: real time      1.0332
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4639: real time      1.4765

 eigenvalue-minimisations  :  1001
 total energy-change (2. order) :-0.2173010E-04  (-0.2681185E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0201430 magnetization 

  free energy =  -0.180561368637E+04  energy without entropy=  -0.180561368637E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0753
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8058: real time      0.8117
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1805.61368637 eV

  energy  without entropy=    -1805.61368637  energy(sigma->0) =    -1805.61368637
 
 d Force =-0.1990719E+00[-0.216E+00,-0.182E+00]  d Energy =-0.1993053E+00 0.233E-03
 d Force =-0.5235189E+00[-0.640E+00,-0.407E+00]  d Ewald  =-0.5234563E+00-0.625E-04


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


    POTLOK:  cpu time      0.0909: real time      0.0915


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.892322    0.902439
  FORCE total and by dimension   15.630696    6.340137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.613686  see above
  kinetic energy EKIN   =         7.506674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  194.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107012 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   225.097
 mean temperature <T/S>/<1/S>  :   225.097

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.953
    WAVPRE:  cpu time      0.2664: real time      0.2866
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135773.19 KBytes
  max/ min on nodes  :       6969.87       4310.59

    ORTHCH:  cpu time      0.2875: real time      0.2899
     LOOP+:  cpu time     11.0837: real time     11.2320


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.7856: real time      3.8184
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0843: real time      0.0853
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9619: real time      3.9967

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1793854E+00  (-0.8592887E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0273598 magnetization 

  free energy =  -0.180543427922E+04  energy without entropy=  -0.180543427922E+04


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0811
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2914: real time      0.2937
  RMM-DIIS:  cpu time      1.4681: real time      1.4810
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0072: real time      2.0251

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.8716027E-03  (-0.8857894E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0277300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454

  free energy =  -0.180543515082E+04  energy without entropy=  -0.180543515082E+04


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.5012: real time      1.5140
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0257: real time      2.0431

 eigenvalue-minimisations  :  1479
 total energy-change (2. order) :-0.1206239E-03  (-0.1304540E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0276801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7073
  0.7073  0.7073

  free energy =  -0.180543527145E+04  energy without entropy=  -0.180543527145E+04


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




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2901: real time      0.2923
  RMM-DIIS:  cpu time      1.0096: real time      1.0185
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.4571: real time      1.4696

 eigenvalue-minimisations  :   985
 total energy-change (2. order) :-0.1810706E-04  (-0.2282559E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0276801 magnetization 

  free energy =  -0.180543528956E+04  energy without entropy=  -0.180543528956E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8007: real time      0.8066
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0606
    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  =     -1805.43528956 eV

  energy  without entropy=    -1805.43528956  energy(sigma->0) =    -1805.43528956
 
 d Force =-0.1782275E+00[-0.196E+00,-0.160E+00]  d Energy =-0.1783968E+00 0.169E-03
 d Force =-0.5242277E+00[-0.643E+00,-0.405E+00]  d Ewald  =-0.5242170E+00-0.107E-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     9.880430    0.893798
  FORCE total and by dimension   15.481040    6.419515
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.435290  see above
  kinetic energy EKIN   =         7.328198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  189.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107091 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.951
    WAVPRE:  cpu time      0.2613: real time      0.2709
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135771.85 KBytes
  max/ min on nodes  :       6969.34       4310.20

    ORTHCH:  cpu time      0.2873: real time      0.2902
     LOOP+:  cpu time     11.2432: real time     11.3495


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8671: real time      3.8976
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0785: real time      0.0790
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.0358: real time      4.0679

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1613725E+00  (-0.8777050E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.0339679 magnetization 

  free energy =  -0.180527389899E+04  energy without entropy=  -0.180527389899E+04


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0965: real time      0.0973
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2912: real time      0.2937
  RMM-DIIS:  cpu time      1.4546: real time      1.4672
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0095: real time      2.0265

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.8008529E-03  (-0.8235974E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.0345674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6170

  free energy =  -0.180527469985E+04  energy without entropy=  -0.180527469985E+04


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0663
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.5492: real time      1.5626
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0655: real time      2.0830

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.1382795E-03  (-0.1448955E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.0346295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8417
  0.8417  0.8417

  free energy =  -0.180527483813E+04  energy without entropy=  -0.180527483813E+04


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




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0702
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.0224: real time      1.0713
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4645: real time      1.5171

 eigenvalue-minimisations  :   983
 total energy-change (2. order) :-0.1436713E-04  (-0.2261071E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.0346295 magnetization 

  free energy =  -0.180527485249E+04  energy without entropy=  -0.180527485249E+04


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




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


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7991: real time      0.8051
    FORCOR:  cpu time      0.1252: real time      0.1259
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.27485249 eV

  energy  without entropy=    -1805.27485249  energy(sigma->0) =    -1805.27485249
 
 d Force =-0.1602530E+00[-0.179E+00,-0.142E+00]  d Energy =-0.1604371E+00 0.184E-03
 d Force =-0.5420469E+00[-0.664E+00,-0.421E+00]  d Ewald  =-0.5420890E+00 0.421E-04


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


    POTLOK:  cpu time      0.0909: real time      0.0915


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.808588    0.883925
  FORCE total and by dimension   15.310027    6.467822
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.274852  see above
  kinetic energy EKIN   =         7.167709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  185.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107144 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.951
    WAVPRE:  cpu time      0.2516: real time      0.3128
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135769.32 KBytes
  max/ min on nodes  :       6970.29       4310.00

    ORTHCH:  cpu time      0.2853: real time      0.2876
     LOOP+:  cpu time     11.3503: real time     11.5440


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.7956: real time      3.8269
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0793: real time      0.0799
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9640: real time      3.9968

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1458850E+00  (-0.7762760E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.0405077 magnetization 

  free energy =  -0.180512895309E+04  energy without entropy=  -0.180512895309E+04


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0685
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2877: real time      0.2900
  RMM-DIIS:  cpu time      1.4637: real time      1.4762
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9867: real time      2.0034

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.7336385E-03  (-0.7645016E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.0408509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189

  free energy =  -0.180512968673E+04  energy without entropy=  -0.180512968673E+04


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.4846: real time      1.4973
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0006: real time      2.0176

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1252824E-03  (-0.1333528E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.0407975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7538
  0.7538  0.7538

  free energy =  -0.180512981201E+04  energy without entropy=  -0.180512981201E+04


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.0088: real time      1.0175
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4499: real time      1.4622

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.1478769E-04  (-0.2189133E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.0407975 magnetization 

  free energy =  -0.180512982680E+04  energy without entropy=  -0.180512982680E+04


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




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


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8372: real time      0.8431
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1805.12982680 eV

  energy  without entropy=    -1805.12982680  energy(sigma->0) =    -1805.12982680
 
 d Force =-0.1448452E+00[-0.163E+00,-0.126E+00]  d Energy =-0.1450257E+00 0.181E-03
 d Force =-0.5753048E+00[-0.698E+00,-0.452E+00]  d Ewald  =-0.5753872E+00 0.824E-04


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


    POTLOK:  cpu time      0.0915: real time      0.0921


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.675992    0.873460
  FORCE total and by dimension   15.128772    6.484469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.129827  see above
  kinetic energy EKIN   =         7.022656
  kin. lattice  EKIN_LAT=         0.000000  (temperature  181.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107171 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.955
    WAVPRE:  cpu time      0.2730: real time      0.3389
    FEWALD:  cpu time      0.0115: real time      0.0116

 real space projection operators:
  total allocation   :     135768.79 KBytes
  max/ min on nodes  :       6971.34       4309.30

    ORTHCH:  cpu time      0.2979: real time      0.3046
     LOOP+:  cpu time     11.2482: real time     11.4108


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6337: real time      3.6631
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0780: real time      0.0785
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7999: real time      3.8310

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1323592E+00  (-0.5571272E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0460216 magnetization 

  free energy =  -0.180499745280E+04  energy without entropy=  -0.180499745280E+04


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0901
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2887: real time      0.2911
  RMM-DIIS:  cpu time      1.4599: real time      1.4727
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0015: real time      2.0220

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.6110001E-03  (-0.6221390E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0462885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5727
  0.5727

  free energy =  -0.180499806380E+04  energy without entropy=  -0.180499806380E+04


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2825: real time      0.2847
  RMM-DIIS:  cpu time      1.4833: real time      1.4960
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0016: real time      2.0183

 eigenvalue-minimisations  :  1468
 total energy-change (2. order) :-0.1089166E-03  (-0.1124544E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0462827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867  0.6867

  free energy =  -0.180499817271E+04  energy without entropy=  -0.180499817271E+04


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




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      0.9991: real time      1.0079
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4385: real time      1.4508

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1421284E-04  (-0.1910723E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0462827 magnetization 

  free energy =  -0.180499818693E+04  energy without entropy=  -0.180499818693E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8015: real time      0.8075
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0598: real time      0.0600
    MIXING:  cpu time      0.0014: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.99818693 eV

  energy  without entropy=    -1804.99818693  energy(sigma->0) =    -1804.99818693
 
 d Force =-0.1314902E+00[-0.150E+00,-0.113E+00]  d Energy =-0.1316399E+00 0.150E-03
 d Force =-0.6203597E+00[-0.744E+00,-0.497E+00]  d Ewald  =-0.6204798E+00 0.120E-03


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


    POTLOK:  cpu time      0.0929: real time      0.0935


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.495726    0.862747
  FORCE total and by dimension   14.943216    6.474464
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.998187  see above
  kinetic energy EKIN   =         6.890998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  178.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107189 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.961
    WAVPRE:  cpu time      0.2511: real time      0.2904
    FEWALD:  cpu time      0.0101: real time      0.0103

 real space projection operators:
  total allocation   :     135771.79 KBytes
  max/ min on nodes  :       6972.84       4308.61

    ORTHCH:  cpu time      0.2829: real time      0.2853
     LOOP+:  cpu time     11.0164: real time     11.1584


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7712: real time      3.8026
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0776: real time      0.0781
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9359: real time      3.9688

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1204498E+00  (-0.6096448E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0511120 magnetization 

  free energy =  -0.180487772290E+04  energy without entropy=  -0.180487772290E+04


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2886: real time      0.2910
  RMM-DIIS:  cpu time      1.4854: real time      1.4983
    ORTHCH:  cpu time      0.0697: real time      0.0703
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0078: real time      2.0250

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5681321E-03  (-0.5845412E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0512509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5596
  0.5596

  free energy =  -0.180487829103E+04  energy without entropy=  -0.180487829103E+04


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.4903: real time      1.5027
    ORTHCH:  cpu time      0.1037: real time      0.1043
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1045: real time      0.1051
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0676: real time      2.0843

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1049425E-03  (-0.1108936E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0511140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504  0.6504

  free energy =  -0.180487839597E+04  energy without entropy=  -0.180487839597E+04


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




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      0.9991: real time      1.0076
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4496

 eigenvalue-minimisations  :   954
 total energy-change (2. order) :-0.1113235E-04  (-0.1713782E-04)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0511140 magnetization 

  free energy =  -0.180487840711E+04  energy without entropy=  -0.180487840711E+04


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




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


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8017: real time      0.8076
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1804.87840711 eV

  energy  without entropy=    -1804.87840711  energy(sigma->0) =    -1804.87840711
 
 d Force =-0.1196553E+00[-0.138E+00,-0.101E+00]  d Energy =-0.1197798E+00 0.125E-03
 d Force =-0.6730098E+00[-0.796E+00,-0.550E+00]  d Ewald  =-0.6731472E+00 0.137E-03


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


    POTLOK:  cpu time      0.0923: 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     9.269460    0.852031
  FORCE total and by dimension   14.757609    6.442279
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.878407  see above
  kinetic energy EKIN   =         6.771214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  175.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107193 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.968
    WAVPRE:  cpu time      0.2549: real time      0.3040
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135771.77 KBytes
  max/ min on nodes  :       6973.21       4307.27

    ORTHCH:  cpu time      0.2882: real time      0.2907
     LOOP+:  cpu time     11.2334: real time     11.3760


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6119: real time      3.6410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.7745: real time      3.8050

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1096717E+00  (-0.6493153E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.0551803 magnetization 

  free energy =  -0.180476872427E+04  energy without entropy=  -0.180476872427E+04


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0677
    SETDIJ:  cpu time      0.0198: real time      0.0200
    EDDIAG:  cpu time      0.2928: real time      0.2952
  RMM-DIIS:  cpu time      1.4643: real time      1.4766
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9912: real time      2.0083

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.5292309E-03  (-0.5421639E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.0553912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5750
  0.5750

  free energy =  -0.180476925350E+04  energy without entropy=  -0.180476925350E+04


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2847: real time      0.2870
  RMM-DIIS:  cpu time      1.4847: real time      1.4994
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9259: real time      1.9441

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.9388969E-04  (-0.9730217E-04)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.0553912 magnetization 

  free energy =  -0.180476934739E+04  energy without entropy=  -0.180476934739E+04


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




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


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8003: real time      0.8073
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.76934739 eV

  energy  without entropy=    -1804.76934739  energy(sigma->0) =    -1804.76934739
 
 d Force =-0.1088770E+00[-0.128E+00,-0.902E-01]  d Energy =-0.1090597E+00 0.183E-03
 d Force =-0.7283157E+00[-0.850E+00,-0.607E+00]  d Ewald  =-0.7284623E+00 0.147E-03


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


    POTLOK:  cpu time      0.0910: 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     9.005784    0.841532
  FORCE total and by dimension   14.575760    6.389180
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.769347  see above
  kinetic energy EKIN   =         6.662246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  172.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107101 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.2588: real time      0.2703
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135770.84 KBytes
  max/ min on nodes  :       6973.70       4308.60

    ORTHCH:  cpu time      0.2853: real time      0.2875
     LOOP+:  cpu time      9.4730: real time      9.5671


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6315: real time      3.6613
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7965: real time      3.8279

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9937974E-01  (-0.6831092E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.0593195 magnetization 

  free energy =  -0.180466987377E+04  energy without entropy=  -0.180466987377E+04


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2887: real time      0.2910
  RMM-DIIS:  cpu time      1.5158: real time      1.5289
    ORTHCH:  cpu time      0.0753: real time      0.0759
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0824: real time      0.0829
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0506: real time      2.0679

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5907152E-03  (-0.6010539E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.0591708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5034
  0.5034

  free energy =  -0.180467046448E+04  energy without entropy=  -0.180467046448E+04


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.5124: real time      1.5255
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0276: real time      2.0447

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1263117E-03  (-0.1283591E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.0589884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.6266  0.6266

  free energy =  -0.180467059079E+04  energy without entropy=  -0.180467059079E+04


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2815: real time      0.2850
  RMM-DIIS:  cpu time      1.0108: real time      1.0199
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4492: real time      1.4629

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1542463E-04  (-0.1993564E-04)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.0589884 magnetization 

  free energy =  -0.180467060622E+04  energy without entropy=  -0.180467060622E+04


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




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


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7992: real time      0.8051
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.67060622 eV

  energy  without entropy=    -1804.67060622  energy(sigma->0) =    -1804.67060622
 
 d Force =-0.9861810E-01[-0.117E+00,-0.801E-01]  d Energy =-0.9874117E-01 0.123E-03
 d Force =-0.7816562E+00[-0.901E+00,-0.663E+00]  d Ewald  =-0.7817975E+00 0.141E-03


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


    POTLOK:  cpu time      0.0919: real time      0.0925


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.719134    0.831582
  FORCE total and by dimension   14.403418    6.321265
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.670606  see above
  kinetic energy EKIN   =         6.563578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  169.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107028 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.2528: real time      0.2904
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135777.62 KBytes
  max/ min on nodes  :       6974.91       4309.50

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     11.1246: real time     11.2575


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.6946: real time      3.7330
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0769: real time      0.0774
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8622: real time      3.9022

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.8906106E-01  (-0.1144372E-02)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0625528 magnetization 

  free energy =  -0.180458152973E+04  energy without entropy=  -0.180458152973E+04


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1020
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2892: real time      0.2916
  RMM-DIIS:  cpu time      1.5143: real time      1.5273
    ORTHCH:  cpu time      0.0814: real time      0.0819
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.0856: real time      2.1029

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6013833E-03  (-0.6198839E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0624231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5297
  0.5297

  free energy =  -0.180458213112E+04  energy without entropy=  -0.180458213112E+04


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.4681: real time      1.4848
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9855: real time      2.0063

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1119131E-03  (-0.1128244E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0621918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  0.7391  0.7391

  free energy =  -0.180458224303E+04  energy without entropy=  -0.180458224303E+04


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      0.9970: real time      1.0061
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4488

 eigenvalue-minimisations  :   964
 total energy-change (2. order) :-0.1335490E-04  (-0.1954664E-04)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0621918 magnetization 

  free energy =  -0.180458225638E+04  energy without entropy=  -0.180458225638E+04


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




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


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8025: real time      0.8083
    FORCOR:  cpu time      0.1243: real time      0.1248
    FORHAR:  cpu time      0.0614: real time      0.0617
    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  =     -1804.58225638 eV

  energy  without entropy=    -1804.58225638  energy(sigma->0) =    -1804.58225638
 
 d Force =-0.8827763E-01[-0.106E+00,-0.701E-01]  d Energy =-0.8834984E-01 0.722E-04
 d Force =-0.8284802E+00[-0.944E+00,-0.713E+00]  d Ewald  =-0.8286122E+00 0.132E-03


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


    POTLOK:  cpu time      0.0930: 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     8.415232    0.822443
  FORCE total and by dimension   14.245135    6.236981
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.582256  see above
  kinetic energy EKIN   =         6.475283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  167.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106974 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
    WAVPRE:  cpu time      0.2531: real time      0.2924
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135784.66 KBytes
  max/ min on nodes  :       6975.43       4309.48

    ORTHCH:  cpu time      0.2892: real time      0.2915
     LOOP+:  cpu time     11.1564: real time     11.3011


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0677
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time      3.6953: real time      3.7250
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0770: real time      0.0776
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8608: real time      3.8923

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7823994E-01  (-0.7152286E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0653783 magnetization 

  free energy =  -0.180450400309E+04  energy without entropy=  -0.180450400309E+04


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.3376: real time      0.3400
  RMM-DIIS:  cpu time      1.5035: real time      1.5162
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0770: real time      2.0939

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5056220E-03  (-0.5261788E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0650301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737

  free energy =  -0.180450450871E+04  energy without entropy=  -0.180450450871E+04


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2861: real time      0.2885
  RMM-DIIS:  cpu time      1.4447: real time      1.4573
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9648: real time      1.9817

 eigenvalue-minimisations  :  1445
 total energy-change (2. order) :-0.1091463E-03  (-0.1092842E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0647064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  0.7939  0.7939

  free energy =  -0.180450461786E+04  energy without entropy=  -0.180450461786E+04


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




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0659
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2838: real time      0.2860
  RMM-DIIS:  cpu time      0.9708: real time      0.9799
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4106: real time      1.4232

 eigenvalue-minimisations  :   945
 total energy-change (2. order) :-0.1371114E-04  (-0.1654606E-04)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0647064 magnetization 

  free energy =  -0.180450463157E+04  energy without entropy=  -0.180450463157E+04


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




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


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7980: real time      0.8039
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1804.50463157 eV

  energy  without entropy=    -1804.50463157  energy(sigma->0) =    -1804.50463157
 
 d Force =-0.7756200E-01[-0.956E-01,-0.595E-01]  d Energy =-0.7762481E-01 0.628E-04
 d Force =-0.8650917E+00[-0.976E+00,-0.754E+00]  d Ewald  =-0.8652061E+00 0.114E-03


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


    POTLOK:  cpu time      0.0917: real time      0.0923


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.106973    0.814650
  FORCE total and by dimension   14.110155    6.141272
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.504632  see above
  kinetic energy EKIN   =         6.397734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  165.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106898 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.996
    WAVPRE:  cpu time      0.2592: real time      0.2698
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135790.78 KBytes
  max/ min on nodes  :       6976.39       4311.35

    ORTHCH:  cpu time      0.2856: real time      0.2878
     LOOP+:  cpu time     11.1169: real time     11.2251


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8401: real time      3.8719
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0762: real time      0.0767
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0044: real time      4.0378

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6707883E-01  (-0.1023547E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0673997 magnetization 

  free energy =  -0.180443753903E+04  energy without entropy=  -0.180443753903E+04


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2906: real time      0.2927
  RMM-DIIS:  cpu time      1.4664: real time      1.4788
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9915: real time      2.0078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5814906E-03  (-0.6045686E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0670912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  0.7665

  free energy =  -0.180443812052E+04  energy without entropy=  -0.180443812052E+04


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0780
    SETDIJ:  cpu time      0.0229: real time      0.0230
    EDDIAG:  cpu time      0.3155: real time      0.3178
  RMM-DIIS:  cpu time      1.4504: real time      1.4628
    ORTHCH:  cpu time      0.0718: real time      0.0722
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0170: real time      2.0334

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) :-0.1225419E-03  (-0.1202008E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0668298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8444
  0.8444  0.8444

  free energy =  -0.180443824307E+04  energy without entropy=  -0.180443824307E+04


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




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2860: real time      0.2885
  RMM-DIIS:  cpu time      1.0141: real time      1.0234
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4573: real time      1.4702

 eigenvalue-minimisations  :   964
 total energy-change (2. order) :-0.1631238E-04  (-0.1893103E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0668298 magnetization 

  free energy =  -0.180443825938E+04  energy without entropy=  -0.180443825938E+04


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




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


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8349: real time      0.8412
    FORCOR:  cpu time      0.1242: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1804.43825938 eV

  energy  without entropy=    -1804.43825938  energy(sigma->0) =    -1804.43825938
 
 d Force =-0.6631364E-01[-0.841E-01,-0.485E-01]  d Energy =-0.6637219E-01 0.586E-04
 d Force =-0.8886034E+00[-0.995E+00,-0.782E+00]  d Ewald  =-0.8886964E+00 0.930E-04


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


    POTLOK:  cpu time      0.0918: real time      0.0924


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.792428    0.807924
  FORCE total and by dimension   13.993651    6.028370
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.438259  see above
  kinetic energy EKIN   =         6.331453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  163.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106806 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   174.936
 mean temperature <T/S>/<1/S>  :   174.936

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
    WAVPRE:  cpu time      0.2641: real time      0.3048
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135798.38 KBytes
  max/ min on nodes  :       6977.75       4313.23

    ORTHCH:  cpu time      0.2877: real time      0.2897
     LOOP+:  cpu time     11.2963: real time     11.4321


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0673
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.7835: real time      4.4974
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0776: real time      0.0781
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9494: real time      4.6649

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5491068E-01  (-0.9811925E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0690669 magnetization 

  free energy =  -0.180438333239E+04  energy without entropy=  -0.180438333239E+04


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2884: real time      0.2905
  RMM-DIIS:  cpu time      1.4676: real time      1.4802
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9908: real time      2.0072

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.5939122E-03  (-0.6069557E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0685966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747

  free energy =  -0.180438392630E+04  energy without entropy=  -0.180438392630E+04


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.4214: real time      1.4343
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0760: real time      0.0767
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9394: real time      1.9565

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1224963E-03  (-0.1186267E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0683146 magnetization 

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

  free energy =  -0.180438404879E+04  energy without entropy=  -0.180438404879E+04


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.0108: real time      1.0196
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4619

 eigenvalue-minimisations  :   973
 total energy-change (2. order) :-0.1891256E-04  (-0.2034818E-04)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0683146 magnetization 

  free energy =  -0.180438406771E+04  energy without entropy=  -0.180438406771E+04


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




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


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8011: real time      0.8074
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1804.38406771 eV

  energy  without entropy=    -1804.38406771  energy(sigma->0) =    -1804.38406771
 
 d Force =-0.5417400E-01[-0.716E-01,-0.368E-01]  d Energy =-0.5419167E-01 0.177E-04
 d Force =-0.8973446E+00[-0.999E+00,-0.796E+00]  d Ewald  =-0.8974140E+00 0.693E-04


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


    POTLOK:  cpu time      0.0913: real time      0.0919


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.483532    0.802429
  FORCE total and by dimension   13.898481    5.902616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.384068  see above
  kinetic energy EKIN   =         6.277323
  kin. lattice  EKIN_LAT=         0.000000  (temperature  162.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106745 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.3275: real time      0.3380
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135805.99 KBytes
  max/ min on nodes  :       6977.05       4312.88

    ORTHCH:  cpu time      0.3153: real time      0.3176
     LOOP+:  cpu time     11.2267: real time     12.0150


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0713
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time      3.7961: real time      3.8280
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0769: real time      0.0774
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9679: real time      4.0013

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4191683E-01  (-0.7206862E-03)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.0699391 magnetization 

  free energy =  -0.180434213196E+04  energy without entropy=  -0.180434213196E+04


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0696
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2944: real time      0.2969
  RMM-DIIS:  cpu time      1.4709: real time      1.4832
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0016: real time      2.0189

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.5544823E-03  (-0.5655332E-03)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.0695831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5498
  0.5498

  free energy =  -0.180434268644E+04  energy without entropy=  -0.180434268644E+04


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.5133: real time      1.5262
    ORTHCH:  cpu time      0.0957: real time      0.0962
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1050: real time      0.1056
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0859: real time      2.1032

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1326303E-03  (-0.1315899E-03)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.0693425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7228
  0.7228  0.7228

  free energy =  -0.180434281907E+04  energy without entropy=  -0.180434281907E+04


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0717: real time      0.0724
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3419: real time      0.3453
  RMM-DIIS:  cpu time      1.0116: real time      1.0204
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5168: real time      1.5303

 eigenvalue-minimisations  :   957
 total energy-change (2. order) :-0.1538480E-04  (-0.1798900E-04)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.0693425 magnetization 

  free energy =  -0.180434283446E+04  energy without entropy=  -0.180434283446E+04


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




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


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8021: real time      0.8077
    FORCOR:  cpu time      0.1241: real time      0.1246
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1804.34283446 eV

  energy  without entropy=    -1804.34283446  energy(sigma->0) =    -1804.34283446
 
 d Force =-0.4128605E-01[-0.587E-01,-0.239E-01]  d Energy =-0.4123325E-01-0.528E-04
 d Force =-0.8909764E+00[-0.988E+00,-0.794E+00]  d Ewald  =-0.8910136E+00 0.372E-04


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


    POTLOK:  cpu time      0.0926: real time      0.0931


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.176724    0.798069
  FORCE total and by dimension   13.822961    5.758125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.342834  see above
  kinetic energy EKIN   =         6.236075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106759 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
    WAVPRE:  cpu time      0.2535: real time      0.2875
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135815.15 KBytes
  max/ min on nodes  :       6978.84       4314.80

    ORTHCH:  cpu time      0.2902: real time      0.2925
     LOOP+:  cpu time     11.3579: real time     11.4893


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6821: real time      3.7120
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8468: real time      3.8783

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2845576E-01  (-0.1002806E-02)
 number of electron    1199.9999809 magnetization 
 augmentation part      -32.0707589 magnetization 

  free energy =  -0.180431436332E+04  energy without entropy=  -0.180431436332E+04


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0916
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.9122: real time      1.9445
    ORTHCH:  cpu time      0.3086: real time      0.3098
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0762: real time      0.0766
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6988: real time      2.7358

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5486334E-03  (-0.5722581E-03)
 number of electron    1199.9999809 magnetization 
 augmentation part      -32.0702982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.180431491195E+04  energy without entropy=  -0.180431491195E+04


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2939: real time      0.2962
  RMM-DIIS:  cpu time      1.5373: real time      1.5503
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0663: real time      2.0834

 eigenvalue-minimisations  :  1499
 total energy-change (2. order) :-0.1269974E-03  (-0.1246165E-03)
 number of electron    1199.9999809 magnetization 
 augmentation part      -32.0699632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8929
  0.8929  0.8929

  free energy =  -0.180431503895E+04  energy without entropy=  -0.180431503895E+04


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2878: real time      0.2901
  RMM-DIIS:  cpu time      0.9995: real time      1.0082
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4450: real time      1.4573

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.1598171E-04  (-0.1916461E-04)
 number of electron    1199.9999809 magnetization 
 augmentation part      -32.0699632 magnetization 

  free energy =  -0.180431505493E+04  energy without entropy=  -0.180431505493E+04


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




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


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8001: real time      0.8060
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.31505493 eV

  energy  without entropy=    -1804.31505493  energy(sigma->0) =    -1804.31505493
 
 d Force =-0.2783431E-01[-0.450E-01,-0.107E-01]  d Energy =-0.2777953E-01-0.548E-04
 d Force =-0.8706359E+00[-0.965E+00,-0.777E+00]  d Ewald  =-0.8706401E+00 0.417E-05


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


    POTLOK:  cpu time      0.0916: real time      0.0922


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.872561    0.794568
  FORCE total and by dimension   13.762323    5.595071
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.315055  see above
  kinetic energy EKIN   =         6.208258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106797 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
    WAVPRE:  cpu time      0.2524: real time      0.2914
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135814.58 KBytes
  max/ min on nodes  :       6977.78       4315.46

    ORTHCH:  cpu time      0.2874: real time      0.2897
     LOOP+:  cpu time     11.8372: real time     11.9909


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6335: real time      3.6646
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7984: real time      3.8310

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1485024E-01  (-0.8243057E-03)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.0704486 magnetization 

  free energy =  -0.180430018871E+04  energy without entropy=  -0.180430018871E+04


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2905: real time      0.2927
  RMM-DIIS:  cpu time      1.4695: real time      1.4817
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9923: real time      2.0087

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5383577E-03  (-0.5534853E-03)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.0702235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465

  free energy =  -0.180430072706E+04  energy without entropy=  -0.180430072706E+04


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.3565: real time      0.3590
  RMM-DIIS:  cpu time      1.4834: real time      1.4969
    ORTHCH:  cpu time      0.0711: real time      0.0717
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0720: real time      2.0900

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1177157E-03  (-0.1163834E-03)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.0700757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.6907  0.6907

  free energy =  -0.180430084478E+04  energy without entropy=  -0.180430084478E+04


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0685
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      1.0039: real time      1.0131
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4424: real time      1.4552

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1691865E-04  (-0.1907730E-04)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.0700757 magnetization 

  free energy =  -0.180430086170E+04  energy without entropy=  -0.180430086170E+04


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




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


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.8028: real time      0.8084
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1804.30086170 eV

  energy  without entropy=    -1804.30086170  energy(sigma->0) =    -1804.30086170
 
 d Force =-0.1421451E-01[-0.316E-01, 0.313E-02]  d Energy =-0.1419323E-01-0.213E-04
 d Force =-0.8391386E+00[-0.930E+00,-0.748E+00]  d Ewald  =-0.8391016E+00-0.370E-04


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


    POTLOK:  cpu time      0.0920: real time      0.0926


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.569321    0.791689
  FORCE total and by dimension   13.712458    5.409606
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.300862  see above
  kinetic energy EKIN   =         6.194022
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106839 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
    WAVPRE:  cpu time      0.2547: real time      0.2898
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135809.64 KBytes
  max/ min on nodes  :       6977.67       4315.26

    ORTHCH:  cpu time      0.2878: real time      0.2899
     LOOP+:  cpu time     11.0894: real time     11.2187


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0686
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6817: real time      3.7120
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0777: real time      0.0781
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8501: real time      3.8818

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1862225E-02  (-0.4384471E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0699305 magnetization 

  free energy =  -0.180429898255E+04  energy without entropy=  -0.180429898255E+04


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0954
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2895: real time      0.2918
  RMM-DIIS:  cpu time      1.4635: real time      1.4762
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0100: real time      2.0313

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4036236E-03  (-0.4100895E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0698752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5559
  0.5559

  free energy =  -0.180429938618E+04  energy without entropy=  -0.180429938618E+04


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2797: real time      0.2818
  RMM-DIIS:  cpu time      1.4195: real time      1.4313
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9340: real time      1.9498

 eigenvalue-minimisations  :  1411
 total energy-change (2. order) :-0.1005106E-03  (-0.1003798E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0698161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5898
  0.5898  0.5898

  free energy =  -0.180429948669E+04  energy without entropy=  -0.180429948669E+04


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3448: real time      0.3472
  RMM-DIIS:  cpu time      0.9771: real time      0.9860
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4791: real time      1.4918

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.1375707E-04  (-0.1480642E-04)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.0698161 magnetization 

  free energy =  -0.180429950044E+04  energy without entropy=  -0.180429950044E+04


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




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


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8006: real time      0.8065
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1804.29950044 eV

  energy  without entropy=    -1804.29950044  energy(sigma->0) =    -1804.29950044
 
 d Force =-0.1414391E-02[-0.192E-01, 0.164E-01]  d Energy =-0.1361252E-02-0.531E-04
 d Force =-0.8005585E+00[-0.891E+00,-0.711E+00]  d Ewald  =-0.8004782E+00-0.802E-04


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


    POTLOK:  cpu time      0.1061: real time      0.1068


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.805029    0.789116
  FORCE total and by dimension   13.667895    5.199950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.299500  see above
  kinetic energy EKIN   =         6.192538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106962 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.981
    WAVPRE:  cpu time      0.2539: real time      0.3175
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135808.93 KBytes
  max/ min on nodes  :       6977.54       4316.28

    ORTHCH:  cpu time      0.2858: real time      0.2880
     LOOP+:  cpu time     11.0671: real time     11.2270


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8648: real time      3.8973
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0943: real time      0.0948
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0478: real time      4.0819

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9029768E-02  (-0.6392053E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0698894 magnetization 

  free energy =  -0.180430851646E+04  energy without entropy=  -0.180430851646E+04


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2925: real time      0.2950
  RMM-DIIS:  cpu time      1.4723: real time      1.4845
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9988: real time      2.0154

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.4646722E-03  (-0.4829483E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0695519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6058
  0.6058

  free energy =  -0.180430898113E+04  energy without entropy=  -0.180430898113E+04


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.5148: real time      1.5280
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0311: real time      2.0483

 eigenvalue-minimisations  :  1485
 total energy-change (2. order) :-0.1110363E-03  (-0.1118917E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0692803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  0.7675  0.7675

  free energy =  -0.180430909216E+04  energy without entropy=  -0.180430909216E+04


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0198: real time      0.0200
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      0.9820: real time      0.9904
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4225: real time      1.4347

 eigenvalue-minimisations  :   938
 total energy-change (2. order) :-0.1171436E-04  (-0.1582176E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0692803 magnetization 

  free energy =  -0.180430910388E+04  energy without entropy=  -0.180430910388E+04


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




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


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8040: real time      0.8098
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1804.30910388 eV

  energy  without entropy=    -1804.30910388  energy(sigma->0) =    -1804.30910388
 
 d Force = 0.9564272E-02[-0.904E-02, 0.282E-01]  d Energy = 0.9603434E-02-0.392E-04
 d Force =-0.7597041E+00[-0.850E+00,-0.670E+00]  d Ewald  =-0.7595811E+00-0.123E-03


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


    POTLOK:  cpu time      0.0915: real time      0.0922


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.093424    0.787162
  FORCE total and by dimension   13.634047    5.129151
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.309104  see above
  kinetic energy EKIN   =         6.201981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107123 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.972
    WAVPRE:  cpu time      0.2533: real time      0.2901
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135809.46 KBytes
  max/ min on nodes  :       6978.59       4316.26

    ORTHCH:  cpu time      0.2891: real time      0.2914
     LOOP+:  cpu time     11.2851: real time     11.4170


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7736: real time      3.8046
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9390: real time      3.9715

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1718857E-01  (-0.7725445E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0683955 magnetization 

  free energy =  -0.180432628074E+04  energy without entropy=  -0.180432628074E+04


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0683
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2915: real time      0.2938
  RMM-DIIS:  cpu time      1.4640: real time      1.4766
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9896: real time      2.0071

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4459855E-03  (-0.4608997E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0684975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597

  free energy =  -0.180432672672E+04  energy without entropy=  -0.180432672672E+04


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.4285: real time      1.4405
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8694: real time      1.8851

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) :-0.9577272E-04  (-0.9623840E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.0684975 magnetization 

  free energy =  -0.180432682250E+04  energy without entropy=  -0.180432682250E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0753
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8028: real time      0.8085
    FORCOR:  cpu time      0.1246: real time      0.1253
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.32682250 eV

  energy  without entropy=    -1804.32682250  energy(sigma->0) =    -1804.32682250
 
 d Force = 0.1765146E-01[-0.207E-02, 0.374E-01]  d Energy = 0.1771862E-01-0.672E-04
 d Force =-0.7219522E+00[-0.813E+00,-0.631E+00]  d Ewald  =-0.7217828E+00-0.169E-03


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


    POTLOK:  cpu time      0.0911: 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     7.435836    0.785984
  FORCE total and by dimension   13.613642    5.463713
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.326822  see above
  kinetic energy EKIN   =         6.219463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107360 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.963
    WAVPRE:  cpu time      0.2593: real time      0.2692
    FEWALD:  cpu time      0.0107: real time      0.0110

 real space projection operators:
  total allocation   :     135805.60 KBytes
  max/ min on nodes  :       6980.44       4317.24

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time      9.5859: real time      9.6782


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0191
     EDDAV:  cpu time      3.8325: real time      3.8630
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9968: real time      4.0289

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.2131276E-01  (-0.4896635E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0674737 magnetization 

  free energy =  -0.180434803948E+04  energy without entropy=  -0.180434803948E+04


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0207: real time      0.0208
    EDDIAG:  cpu time      0.2942: real time      0.2966
  RMM-DIIS:  cpu time      1.4694: real time      1.4819
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0000: real time      2.0166

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4617899E-03  (-0.4707994E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0674307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5220
  0.5220

  free energy =  -0.180434850127E+04  energy without entropy=  -0.180434850127E+04


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.4898: real time      1.5023
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0072: real time      2.0238

 eigenvalue-minimisations  :  1483
 total energy-change (2. order) :-0.1172633E-03  (-0.1176273E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0673760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5393
  0.5393  0.5393

  free energy =  -0.180434861854E+04  energy without entropy=  -0.180434861854E+04


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




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2990: real time      0.3014
  RMM-DIIS:  cpu time      0.9863: real time      0.9946
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4434: real time      1.4554

 eigenvalue-minimisations  :   941
 total energy-change (2. order) :-0.1369692E-04  (-0.1572114E-04)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.0673760 magnetization 

  free energy =  -0.180434863223E+04  energy without entropy=  -0.180434863223E+04


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




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


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0635: real time      0.0638
    FORNL :  cpu time      0.8055: real time      0.8118
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1804.34863223 eV

  energy  without entropy=    -1804.34863223  energy(sigma->0) =    -1804.34863223
 
 d Force = 0.2177987E-01[ 0.569E-03, 0.430E-01]  d Energy = 0.2180974E-01-0.299E-04
 d Force =-0.6921267E+00[-0.786E+00,-0.598E+00]  d Ewald  =-0.6919174E+00-0.209E-03


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


    POTLOK:  cpu time      0.0914: real time      0.0919


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.841499    0.786727
  FORCE total and by dimension   13.626518    5.853522
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.348632  see above
  kinetic energy EKIN   =         6.241052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107580 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.956
    WAVPRE:  cpu time      0.2549: real time      0.3034
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135804.27 KBytes
  max/ min on nodes  :       6981.07       4316.83

    ORTHCH:  cpu time      0.2884: real time      0.2906
     LOOP+:  cpu time     11.2820: real time     11.4219


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0204: real time      0.0206
     EDDAV:  cpu time      3.6867: real time      3.7170
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0740: real time      0.0746
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      3.8540: real time      3.8859

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2096265E-01  (-0.6328907E-03)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.0660933 magnetization 

  free energy =  -0.180436958119E+04  energy without entropy=  -0.180436958119E+04


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0880
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2907: real time      0.2931
  RMM-DIIS:  cpu time      1.4616: real time      1.4753
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0074: real time      2.0252

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4400124E-03  (-0.4490519E-03)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.0663306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3637
  0.3637

  free energy =  -0.180437002120E+04  energy without entropy=  -0.180437002120E+04


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2841: real time      0.2864
  RMM-DIIS:  cpu time      1.3921: real time      1.4038
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8335: real time      1.8489

 eigenvalue-minimisations  :  1395
 total energy-change (2. order) :-0.9336668E-04  (-0.9389238E-04)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.0663306 magnetization 

  free energy =  -0.180437011457E+04  energy without entropy=  -0.180437011457E+04


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




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


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8034: real time      0.8094
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0604
    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  =     -1804.37011457 eV

  energy  without entropy=    -1804.37011457  energy(sigma->0) =    -1804.37011457
 
 d Force = 0.2138323E-01[-0.134E-02, 0.441E-01]  d Energy = 0.2148233E-01-0.991E-04
 d Force =-0.6736953E+00[-0.770E+00,-0.577E+00]  d Ewald  =-0.6734576E+00-0.238E-03


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


    POTLOK:  cpu time      0.0928: real time      0.0934


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.300415    0.790369
  FORCE total and by dimension   13.689591    6.289326
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.370115  see above
  kinetic energy EKIN   =         6.262257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  162.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107858 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.953
    WAVPRE:  cpu time      0.2592: real time      0.2962
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135806.50 KBytes
  max/ min on nodes  :       6981.27       4316.17

    ORTHCH:  cpu time      0.2893: real time      0.2914
     LOOP+:  cpu time      9.4859: real time      9.6025


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6699: real time      3.7037
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0757: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8352: real time      3.8707

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.1608925E-01  (-0.6145608E-03)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.0656579 magnetization 

  free energy =  -0.180438611045E+04  energy without entropy=  -0.180438611045E+04


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2893: real time      0.2917
  RMM-DIIS:  cpu time      1.4710: real time      1.4833
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9932: real time      2.0097

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4880819E-03  (-0.5037591E-03)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.0654339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2482
  0.2482

  free energy =  -0.180438659853E+04  energy without entropy=  -0.180438659853E+04


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.4977: real time      1.5106
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0115: real time      2.0283

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1173031E-03  (-0.1185604E-03)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.0654108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2541
  0.2541  0.2541

  free energy =  -0.180438671584E+04  energy without entropy=  -0.180438671584E+04


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




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2844: real time      0.2869
  RMM-DIIS:  cpu time      0.9796: real time      0.9882
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4215: real time      1.4338

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.1651339E-04  (-0.1707608E-04)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.0654108 magnetization 

  free energy =  -0.180438673235E+04  energy without entropy=  -0.180438673235E+04


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




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


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8339: real time      0.8396
    FORCOR:  cpu time      0.1249: real time      0.1260
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1804.38673235 eV

  energy  without entropy=    -1804.38673235  energy(sigma->0) =    -1804.38673235
 
 d Force = 0.1645037E-01[-0.787E-02, 0.408E-01]  d Energy = 0.1661778E-01-0.167E-03
 d Force =-0.6683592E+00[-0.768E+00,-0.569E+00]  d Ewald  =-0.6681088E+00-0.250E-03


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


    POTLOK:  cpu time      0.0923: real time      0.0928


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.812550    0.798267
  FORCE total and by dimension   13.826398    6.772027
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.386732  see above
  kinetic energy EKIN   =         6.278581
  kin. lattice  EKIN_LAT=         0.000000  (temperature  162.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108151 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   161.224
 mean temperature <T/S>/<1/S>  :   161.224

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.954
    WAVPRE:  cpu time      0.2638: real time      0.3073
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135807.59 KBytes
  max/ min on nodes  :       6980.21       4315.84

    ORTHCH:  cpu time      0.2905: real time      0.2927
     LOOP+:  cpu time     11.0912: real time     11.2324


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0684
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6152: real time      3.6448
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7817: real time      3.8129

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.7378246E-02  (-0.6389671E-03)
 number of electron    1199.9999825 magnetization 
 augmentation part      -32.0637927 magnetization 

  free energy =  -0.180439409408E+04  energy without entropy=  -0.180439409408E+04


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0968: real time      0.0977
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2887: real time      0.2912
  RMM-DIIS:  cpu time      1.4622: real time      1.4748
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0156: real time      2.0327

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4366392E-03  (-0.4628861E-03)
 number of electron    1199.9999825 magnetization 
 augmentation part      -32.0642540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3081
  0.3081

  free energy =  -0.180439453072E+04  energy without entropy=  -0.180439453072E+04


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




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0799
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2862: real time      0.2883
  RMM-DIIS:  cpu time      1.4049: real time      1.4172
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8604: real time      1.8762

 eigenvalue-minimisations  :  1396
 total energy-change (2. order) :-0.8989863E-04  (-0.9529178E-04)
 number of electron    1199.9999825 magnetization 
 augmentation part      -32.0642540 magnetization 

  free energy =  -0.180439462062E+04  energy without entropy=  -0.180439462062E+04


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




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


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8018: real time      0.8080
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1804.39462062 eV

  energy  without entropy=    -1804.39462062  energy(sigma->0) =    -1804.39462062
 
 d Force = 0.7808274E-02[-0.176E-01, 0.332E-01]  d Energy = 0.7888271E-02-0.800E-04
 d Force =-0.6752315E+00[-0.777E+00,-0.573E+00]  d Ewald  =-0.6749830E+00-0.248E-03


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


    POTLOK:  cpu time      0.0915: 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     9.360045    0.811199
  FORCE total and by dimension   14.050378    7.285472
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.394621  see above
  kinetic energy EKIN   =         6.286357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  162.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108263 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.964
    WAVPRE:  cpu time      0.2568: real time      0.2978
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135812.33 KBytes
  max/ min on nodes  :       6979.52       4315.48

    ORTHCH:  cpu time      0.2864: real time      0.2885
     LOOP+:  cpu time      9.4416: real time      9.5714


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7278: real time      3.7575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8919: real time      3.9232

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.3383250E-02  (-0.6038865E-03)
 number of electron    1199.9999830 magnetization 
 augmentation part      -32.0639246 magnetization 

  free energy =  -0.180439114747E+04  energy without entropy=  -0.180439114747E+04


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2893: real time      0.2917
  RMM-DIIS:  cpu time      1.4660: real time      1.4786
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9905: real time      2.0073

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4933396E-03  (-0.5519263E-03)
 number of electron    1199.9999830 magnetization 
 augmentation part      -32.0641228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  0.6928

  free energy =  -0.180439164081E+04  energy without entropy=  -0.180439164081E+04


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




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.5293: real time      1.5427
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0461: real time      2.0636

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.1301250E-03  (-0.1322027E-03)
 number of electron    1199.9999830 magnetization 
 augmentation part      -32.0641295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  0.8175  0.8175

  free energy =  -0.180439177094E+04  energy without entropy=  -0.180439177094E+04


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




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2841: real time      0.2866
  RMM-DIIS:  cpu time      1.0139: real time      1.0226
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4679

 eigenvalue-minimisations  :   951
 total energy-change (2. order) :-0.1206073E-04  (-0.1773738E-04)
 number of electron    1199.9999830 magnetization 
 augmentation part      -32.0641295 magnetization 

  free energy =  -0.180439178300E+04  energy without entropy=  -0.180439178300E+04


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




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


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      0.8043: real time      0.8101
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1804.39178300 eV

  energy  without entropy=    -1804.39178300  energy(sigma->0) =    -1804.39178300
 
 d Force =-0.2863742E-02[-0.290E-01, 0.232E-01]  d Energy =-0.2837623E-02-0.261E-04
 d Force =-0.6915752E+00[-0.795E+00,-0.588E+00]  d Ewald  =-0.6913524E+00-0.223E-03


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


    POTLOK:  cpu time      0.0924: 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     9.918505    0.829172
  FORCE total and by dimension   14.361686    7.808621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.391783  see above
  kinetic energy EKIN   =         6.283583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  162.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108200 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.982
    WAVPRE:  cpu time      0.3004: real time      0.3440
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135817.85 KBytes
  max/ min on nodes  :       6982.46       4316.01

    ORTHCH:  cpu time      0.3702: real time      0.3734
     LOOP+:  cpu time     11.2989: real time     11.4503


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0691
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.5498: real time      3.5800
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7155: real time      3.7472

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1395646E-01  (-0.7566612E-03)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0638657 magnetization 

  free energy =  -0.180437781447E+04  energy without entropy=  -0.180437781447E+04


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0677
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2886: real time      0.2910
  RMM-DIIS:  cpu time      1.4762: real time      1.4892
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0005: real time      2.0185

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4743808E-03  (-0.5288943E-03)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0639231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8760
  0.8760

  free energy =  -0.180437828885E+04  energy without entropy=  -0.180437828885E+04


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




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0725
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      1.4538: real time      1.4662
    ORTHCH:  cpu time      0.1023: real time      0.1028
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9227: real time      1.9439

 eigenvalue-minimisations  :  1443
 total energy-change (2. order) :-0.8730860E-04  (-0.9590254E-04)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0639231 magnetization 

  free energy =  -0.180437837616E+04  energy without entropy=  -0.180437837616E+04


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




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


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8363: real time      0.8430
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.37837616 eV

  energy  without entropy=    -1804.37837616  energy(sigma->0) =    -1804.37837616
 
 d Force =-0.1323847E-01[-0.391E-01, 0.126E-01]  d Energy =-0.1340683E-01 0.168E-03
 d Force =-0.7122701E+00[-0.816E+00,-0.608E+00]  d Ewald  =-0.7120822E+00-0.188E-03


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


    POTLOK:  cpu time      0.0930: 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    10.459989    0.851364
  FORCE total and by dimension   14.746054    8.315056
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.378376  see above
  kinetic energy EKIN   =         6.270567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  162.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107809 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.2563: real time      0.2720
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135819.25 KBytes
  max/ min on nodes  :       6982.59       4315.16

    ORTHCH:  cpu time      0.2842: real time      0.2864
     LOOP+:  cpu time      9.4567: real time      9.5585


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6002: real time      3.6320
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.7620: real time      3.7953

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2166911E-01  (-0.5878179E-03)
 number of electron    1199.9999839 magnetization 
 augmentation part      -32.0641651 magnetization 

  free energy =  -0.180435661974E+04  energy without entropy=  -0.180435661974E+04


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2859: real time      0.2882
  RMM-DIIS:  cpu time      1.4754: real time      1.4882
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9977: real time      2.0146

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.5600520E-03  (-0.5796160E-03)
 number of electron    1199.9999839 magnetization 
 augmentation part      -32.0636958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077

  free energy =  -0.180435717980E+04  energy without entropy=  -0.180435717980E+04


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




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2790: real time      0.2813
  RMM-DIIS:  cpu time      1.5691: real time      1.5850
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0821: real time      2.1020

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1194634E-03  (-0.1247010E-03)
 number of electron    1199.9999839 magnetization 
 augmentation part      -32.0635694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8334
  0.8334  0.8334

  free energy =  -0.180435729926E+04  energy without entropy=  -0.180435729926E+04


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




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0900
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      0.9837: real time      0.9925
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4437: real time      1.4564

 eigenvalue-minimisations  :   946
 total energy-change (2. order) :-0.1345984E-04  (-0.1824618E-04)
 number of electron    1199.9999839 magnetization 
 augmentation part      -32.0635694 magnetization 

  free energy =  -0.180435731272E+04  energy without entropy=  -0.180435731272E+04


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




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


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8679: real time      0.8738
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1804.35731272 eV

  energy  without entropy=    -1804.35731272  energy(sigma->0) =    -1804.35731272
 
 d Force =-0.2100302E-01[-0.463E-01, 0.426E-02]  d Energy =-0.2106344E-01 0.604E-04
 d Force =-0.7315700E+00[-0.834E+00,-0.629E+00]  d Ewald  =-0.7314194E+00-0.151E-03


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


    POTLOK:  cpu time      0.0924: 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    10.940920    0.875651
  FORCE total and by dimension   15.166712    8.767714
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.357313  see above
  kinetic energy EKIN   =         6.249900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107413 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.024
    WAVPRE:  cpu time      0.2547: real time      0.2919
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135819.03 KBytes
  max/ min on nodes  :       6982.56       4314.79

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.1349: real time     11.2714


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.5979: real time      3.6282
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.7628: real time      3.7948

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2466696E-01  (-0.1050374E-02)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.0640894 magnetization 

  free energy =  -0.180433263230E+04  energy without entropy=  -0.180433263230E+04


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0894
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2901: real time      0.2926
  RMM-DIIS:  cpu time      1.4630: real time      1.4756
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0089: real time      2.0257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5880855E-03  (-0.6195546E-03)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.0640265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5691
  0.5691

  free energy =  -0.180433322039E+04  energy without entropy=  -0.180433322039E+04


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




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.4542: real time      1.4670
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9698: real time      1.9869

 eigenvalue-minimisations  :  1468
 total energy-change (2. order) :-0.1097985E-03  (-0.1110992E-03)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.0638330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8438
  0.8438  0.8438

  free energy =  -0.180433333018E+04  energy without entropy=  -0.180433333018E+04


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




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0196: real time      0.0196
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.0442: real time      1.0535
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4839: real time      1.4967

 eigenvalue-minimisations  :   951
 total energy-change (2. order) :-0.1268960E-04  (-0.1918102E-04)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.0638330 magnetization 

  free energy =  -0.180433334287E+04  energy without entropy=  -0.180433334287E+04


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




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


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8136: real time      0.8197
    FORCOR:  cpu time      0.1254: real time      0.1261
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1804.33334287 eV

  energy  without entropy=    -1804.33334287  energy(sigma->0) =    -1804.33334287
 
 d Force =-0.2391815E-01[-0.476E-01,-0.236E-03]  d Energy =-0.2396984E-01 0.517E-04
 d Force =-0.7437660E+00[-0.844E+00,-0.643E+00]  d Ewald  =-0.7436564E+00-0.110E-03


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


    POTLOK:  cpu time      0.0913: 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    11.312837    0.898322
  FORCE total and by dimension   15.559397    9.124997
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.333343  see above
  kinetic energy EKIN   =         6.226364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106979 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.025 BETA=-1.033
    WAVPRE:  cpu time      0.2586: real time      0.2965
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135823.16 KBytes
  max/ min on nodes  :       6982.76       4314.98

    ORTHCH:  cpu time      0.2892: real time      0.2914
     LOOP+:  cpu time     11.0261: real time     11.1579


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0190
     EDDAV:  cpu time      3.6438: real time      3.6754
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8079: real time      3.8411

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2119593E-01  (-0.6144091E-03)
 number of electron    1199.9999834 magnetization 
 augmentation part      -32.0647243 magnetization 

  free energy =  -0.180431213425E+04  energy without entropy=  -0.180431213425E+04


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2933: real time      0.2956
  RMM-DIIS:  cpu time      1.4605: real time      1.4731
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9886: real time      2.0053

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5231616E-03  (-0.5505055E-03)
 number of electron    1199.9999834 magnetization 
 augmentation part      -32.0641822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.180431265741E+04  energy without entropy=  -0.180431265741E+04


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




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0859
    SETDIJ:  cpu time      0.0322: real time      0.0324
    EDDIAG:  cpu time      0.3207: real time      0.3231
  RMM-DIIS:  cpu time      1.5256: real time      1.5387
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1116: real time      2.1291

 eigenvalue-minimisations  :  1493
 total energy-change (2. order) :-0.1121434E-03  (-0.1134591E-03)
 number of electron    1199.9999834 magnetization 
 augmentation part      -32.0639086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9426
  0.9426  0.9426

  free energy =  -0.180431276955E+04  energy without entropy=  -0.180431276955E+04


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




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0726
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      0.9950: real time      1.0038
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4535

 eigenvalue-minimisations  :   940
 total energy-change (2. order) :-0.1127909E-04  (-0.1678007E-04)
 number of electron    1199.9999834 magnetization 
 augmentation part      -32.0639086 magnetization 

  free energy =  -0.180431278083E+04  energy without entropy=  -0.180431278083E+04


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




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


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8026: real time      0.8086
    FORCOR:  cpu time      0.1515: real time      0.1522
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1804.31278083 eV

  energy  without entropy=    -1804.31278083  energy(sigma->0) =    -1804.31278083
 
 d Force =-0.2055168E-01[-0.426E-01, 0.149E-02]  d Energy =-0.2056204E-01 0.104E-04
 d Force =-0.7445598E+00[-0.843E+00,-0.646E+00]  d Ewald  =-0.7444786E+00-0.812E-04


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


    POTLOK:  cpu time      0.0927: 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    11.542177    0.916574
  FORCE total and by dimension   15.875523    9.357165
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.312781  see above
  kinetic energy EKIN   =         6.206171
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106610 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.031
    WAVPRE:  cpu time      0.2582: real time      0.2692
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135820.07 KBytes
  max/ min on nodes  :       6983.22       4313.91

    ORTHCH:  cpu time      0.2854: real time      0.2877
     LOOP+:  cpu time     11.1584: real time     11.2693


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7469: real time      3.7781
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9127: real time      3.9454

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1175807E-01  (-0.5000640E-03)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0645194 magnetization 

  free energy =  -0.180430101148E+04  energy without entropy=  -0.180430101148E+04


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




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0954: real time      0.0963
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2896: real time      0.2919
  RMM-DIIS:  cpu time      1.4605: real time      1.4729
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0105: real time      0.0105
    --------------------------------------------
      LOOP:  cpu time      2.0227: real time      2.0393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4531607E-03  (-0.4741603E-03)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0643541 magnetization 

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

  free energy =  -0.180430146464E+04  energy without entropy=  -0.180430146464E+04


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




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1029
    SETDIJ:  cpu time      0.0227: real time      0.0228
    EDDIAG:  cpu time      0.3605: real time      0.3630
  RMM-DIIS:  cpu time      1.4823: real time      1.4953
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1163: real time      2.1337

 eigenvalue-minimisations  :  1491
 total energy-change (2. order) :-0.1010656E-03  (-0.1045901E-03)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0641716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  0.7947  0.7947

  free energy =  -0.180430156571E+04  energy without entropy=  -0.180430156571E+04


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




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.0655: real time      1.0752
    ORTHCH:  cpu time      0.1102: real time      0.1109
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5447: real time      1.5582

 eigenvalue-minimisations  :   935
 total energy-change (2. order) :-0.1007928E-04  (-0.1470718E-04)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0641716 magnetization 

  free energy =  -0.180430157579E+04  energy without entropy=  -0.180430157579E+04


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




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


    CHARGE:  cpu time      0.0737: real time      0.0747
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      0.7994: real time      0.8054
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1804.30157579 eV

  energy  without entropy=    -1804.30157579  energy(sigma->0) =    -1804.30157579
 
 d Force =-0.1115047E-01[-0.317E-01, 0.937E-02]  d Energy =-0.1120505E-01 0.546E-04
 d Force =-0.7320648E+00[-0.828E+00,-0.636E+00]  d Ewald  =-0.7319988E+00-0.660E-04


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


    POTLOK:  cpu time      0.0923: real time      0.0929


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.588779    0.927186
  FORCE total and by dimension   16.059333    9.427033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.301576  see above
  kinetic energy EKIN   =         6.195276
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106300 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.2568: real time      0.2996
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135821.72 KBytes
  max/ min on nodes  :       6984.97       4314.20

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.3791: real time     11.5173


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.6581: real time      3.6895
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0778
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8247: real time      3.8576

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2399094E-02  (-0.7078279E-03)
 number of electron    1199.9999838 magnetization 
 augmentation part      -32.0649495 magnetization 

  free energy =  -0.180430396480E+04  energy without entropy=  -0.180430396480E+04


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




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2888: real time      0.2911
  RMM-DIIS:  cpu time      1.5105: real time      1.5268
    ORTHCH:  cpu time      0.0695: real time      0.0700
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0317: real time      2.0521

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4411310E-03  (-0.4519265E-03)
 number of electron    1199.9999838 magnetization 
 augmentation part      -32.0644559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.180430440593E+04  energy without entropy=  -0.180430440593E+04


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




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.4364: real time      1.4490
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8754: real time      1.8916

 eigenvalue-minimisations  :  1437
 total energy-change (2. order) :-0.8920708E-04  (-0.9051052E-04)
 number of electron    1199.9999838 magnetization 
 augmentation part      -32.0644559 magnetization 

  free energy =  -0.180430449514E+04  energy without entropy=  -0.180430449514E+04


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




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


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7979: real time      0.8040
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0636: real time      0.0640
    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  =     -1804.30449514 eV

  energy  without entropy=    -1804.30449514  energy(sigma->0) =    -1804.30449514
 
 d Force = 0.3016199E-02[-0.163E-01, 0.223E-01]  d Energy = 0.2919353E-02 0.968E-04
 d Force =-0.7066798E+00[-0.801E+00,-0.612E+00]  d Ewald  =-0.7066191E+00-0.607E-04


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


    POTLOK:  cpu time      0.0914: real time      0.0920


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.441242    0.928342
  FORCE total and by dimension   16.079357    9.327021
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.304495  see above
  kinetic energy EKIN   =         6.198386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106109 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
    WAVPRE:  cpu time      0.2575: real time      0.2934
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135820.20 KBytes
  max/ min on nodes  :       6984.97       4315.02

    ORTHCH:  cpu time      0.2839: real time      0.2860
     LOOP+:  cpu time      9.5129: real time      9.6337


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7789: real time      3.8101
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.9435: real time      3.9762

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1874521E-01  (-0.6652368E-03)
 number of electron    1199.9999836 magnetization 
 augmentation part      -32.0642003 magnetization 

  free energy =  -0.180432315115E+04  energy without entropy=  -0.180432315115E+04


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




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0681
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2892: real time      0.2914
  RMM-DIIS:  cpu time      1.4630: real time      1.4764
    ORTHCH:  cpu time      0.0693: real time      0.0697
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9851: real time      2.0033

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5013869E-03  (-0.5101393E-03)
 number of electron    1199.9999836 magnetization 
 augmentation part      -32.0641426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3895
  0.3895

  free energy =  -0.180432365253E+04  energy without entropy=  -0.180432365253E+04


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




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.4884: real time      1.5013
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0051: real time      2.0218

 eigenvalue-minimisations  :  1503
 total energy-change (2. order) :-0.1173356E-03  (-0.1164943E-03)
 number of electron    1199.9999836 magnetization 
 augmentation part      -32.0639954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4788
  0.4788  0.4788

  free energy =  -0.180432376987E+04  energy without entropy=  -0.180432376987E+04


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




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0660
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2843: real time      0.2866
  RMM-DIIS:  cpu time      0.9843: real time      0.9930
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4248: real time      1.4371

 eigenvalue-minimisations  :   951
 total energy-change (2. order) :-0.1473608E-04  (-0.1723051E-04)
 number of electron    1199.9999836 magnetization 
 augmentation part      -32.0639954 magnetization 

  free energy =  -0.180432378460E+04  energy without entropy=  -0.180432378460E+04


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




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


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      0.8026: real time      0.8084
    FORCOR:  cpu time      0.1344: real time      0.1351
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1804.32378460 eV

  energy  without entropy=    -1804.32378460  energy(sigma->0) =    -1804.32378460
 
 d Force = 0.1935790E-01[ 0.260E-03, 0.385E-01]  d Energy = 0.1928946E-01 0.684E-04
 d Force =-0.6708826E+00[-0.766E+00,-0.576E+00]  d Ewald  =-0.6708109E+00-0.717E-04


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


    POTLOK:  cpu time      0.0915: real time      0.0920


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.088557    0.919390
  FORCE total and by dimension   15.924310    9.048358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.323785  see above
  kinetic energy EKIN   =         6.217658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106127 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.984
    WAVPRE:  cpu time      0.2560: real time      0.3071
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135807.29 KBytes
  max/ min on nodes  :       6985.22       4313.96

    ORTHCH:  cpu time      0.2867: real time      0.2911
     LOOP+:  cpu time     11.1566: real time     11.3047


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.8453: real time      3.8765
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.0098: real time      4.0426

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3414662E-01  (-0.5561872E-03)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0638210 magnetization 

  free energy =  -0.180435791648E+04  energy without entropy=  -0.180435791648E+04


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




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1017: real time      0.1024
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2900: real time      0.2925
  RMM-DIIS:  cpu time      1.4688: real time      1.4817
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0749
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0270: real time      2.0443

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.4744296E-03  (-0.4863284E-03)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0637413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3610
  0.3610

  free energy =  -0.180435839091E+04  energy without entropy=  -0.180435839091E+04


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




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0683
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2876: real time      0.2898
  RMM-DIIS:  cpu time      1.4962: real time      1.5100
    ORTHCH:  cpu time      0.0725: real time      0.0730
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0201: real time      2.0380

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1251318E-03  (-0.1252503E-03)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0636348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586  0.6586

  free energy =  -0.180435851605E+04  energy without entropy=  -0.180435851605E+04


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




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2871: real time      0.2894
  RMM-DIIS:  cpu time      0.9758: real time      0.9843
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4199: real time      1.4319

 eigenvalue-minimisations  :   938
 total energy-change (2. order) :-0.1142397E-04  (-0.1584709E-04)
 number of electron    1199.9999837 magnetization 
 augmentation part      -32.0636348 magnetization 

  free energy =  -0.180435852747E+04  energy without entropy=  -0.180435852747E+04


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




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


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8062: real time      0.8124
    FORCOR:  cpu time      0.1248: real time      0.1254
    FORHAR:  cpu time      0.0609: real time      0.0612
    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  =     -1804.35852747 eV

  energy  without entropy=    -1804.35852747  energy(sigma->0) =    -1804.35852747
 
 d Force = 0.3476069E-01[ 0.152E-01, 0.543E-01]  d Energy = 0.3474286E-01 0.178E-04
 d Force =-0.6285245E+00[-0.725E+00,-0.532E+00]  d Ewald  =-0.6284467E+00-0.778E-04


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


    POTLOK:  cpu time      0.0939: real time      0.0945


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.539113    0.900892
  FORCE total and by dimension   15.603916    8.601328
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.358527  see above
  kinetic energy EKIN   =         6.252164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106363 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   161.418
 mean temperature <T/S>/<1/S>  :   161.418

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.966
    WAVPRE:  cpu time      0.2638: real time      0.3603
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135810.72 KBytes
  max/ min on nodes  :       6984.86       4314.13

    ORTHCH:  cpu time      0.2854: real time      0.2877
     LOOP+:  cpu time     11.3097: real time     11.5012


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7717: real time      3.8036
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0774
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9395: real time      3.9731

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.4609303E-01  (-0.4038157E-03)
 number of electron    1199.9999840 magnetization 
 augmentation part      -32.0632054 magnetization 

  free energy =  -0.180440460908E+04  energy without entropy=  -0.180440460908E+04


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




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4654: real time      1.4782
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9898: real time      2.0066

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3309632E-03  (-0.3932035E-03)
 number of electron    1199.9999840 magnetization 
 augmentation part      -32.0632405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  0.8198

  free energy =  -0.180440494004E+04  energy without entropy=  -0.180440494004E+04


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




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2805: real time      0.2827
  RMM-DIIS:  cpu time      1.4668: real time      1.4796
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.9049: real time      1.9214

 eigenvalue-minimisations  :  1455
 total energy-change (2. order) :-0.9301882E-04  (-0.9609506E-04)
 number of electron    1199.9999840 magnetization 
 augmentation part      -32.0632405 magnetization 

  free energy =  -0.180440503306E+04  energy without entropy=  -0.180440503306E+04


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




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


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8034: real time      0.8095
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.40503306 eV

  energy  without entropy=    -1804.40503306  energy(sigma->0) =    -1804.40503306
 
 d Force = 0.4659381E-01[ 0.260E-01, 0.672E-01]  d Energy = 0.4650559E-01 0.882E-04
 d Force =-0.5830999E+00[-0.683E+00,-0.483E+00]  d Ewald  =-0.5830116E+00-0.883E-04


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


    POTLOK:  cpu time      0.0917: 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     9.830022    0.875410
  FORCE total and by dimension   15.162538    8.018609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.405033  see above
  kinetic energy EKIN   =         6.298393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  162.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106640 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.954
    WAVPRE:  cpu time      0.2579: real time      0.2909
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135821.10 KBytes
  max/ min on nodes  :       6986.64       4316.19

    ORTHCH:  cpu time      0.2882: real time      0.2906
     LOOP+:  cpu time      9.6225: real time      9.7599


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6515: real time      3.6829
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.8160: real time      3.8489

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.5252497E-01  (-0.5449266E-03)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.0620323 magnetization 

  free energy =  -0.180445746502E+04  energy without entropy=  -0.180445746502E+04


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




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0752
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2906: real time      0.2929
  RMM-DIIS:  cpu time      1.4927: real time      1.5051
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0204: real time      2.0411

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4222829E-03  (-0.4389921E-03)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.0619046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  0.7550

  free energy =  -0.180445788730E+04  energy without entropy=  -0.180445788730E+04


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




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2798: real time      0.2821
  RMM-DIIS:  cpu time      1.4564: real time      1.4687
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8934: real time      1.9093

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.9693301E-04  (-0.9945063E-04)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.0619046 magnetization 

  free energy =  -0.180445798423E+04  energy without entropy=  -0.180445798423E+04


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




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


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0575: real time      0.0577
    FORNL :  cpu time      0.8024: real time      0.8083
    FORCOR:  cpu time      0.1247: real time      0.1252
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1804.45798423 eV

  energy  without entropy=    -1804.45798423  energy(sigma->0) =    -1804.45798423
 
 d Force = 0.5306239E-01[ 0.311E-01, 0.751E-01]  d Energy = 0.5295117E-01 0.111E-03
 d Force =-0.5371017E+00[-0.641E+00,-0.433E+00]  d Ewald  =-0.5370146E+00-0.871E-04


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


    POTLOK:  cpu time      0.0909: 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     8.995609    0.845996
  FORCE total and by dimension   14.653073    7.333539
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.457984  see above
  kinetic energy EKIN   =         6.351050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  164.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106934 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.949
    WAVPRE:  cpu time      0.2614: real time      0.2712
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135819.10 KBytes
  max/ min on nodes  :       6987.22       4315.45

    ORTHCH:  cpu time      0.3258: real time      0.3281
     LOOP+:  cpu time      9.5681: real time      9.6629


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0408: real time      0.0410
     EDDAV:  cpu time      3.7886: real time      3.8185
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9753: real time      4.0068

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.5310603E-01  (-0.3872216E-03)
 number of electron    1199.9999842 magnetization 
 augmentation part      -32.0603430 magnetization 

  free energy =  -0.180451099333E+04  energy without entropy=  -0.180451099333E+04


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




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0885
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2870: real time      0.2893
  RMM-DIIS:  cpu time      1.4624: real time      1.4752
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0045: real time      2.0216

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4116247E-03  (-0.4337018E-03)
 number of electron    1199.9999842 magnetization 
 augmentation part      -32.0606367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5628
  0.5628

  free energy =  -0.180451140495E+04  energy without entropy=  -0.180451140495E+04


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




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2794: real time      0.2818
  RMM-DIIS:  cpu time      1.4768: real time      1.4902
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9893: real time      2.0069

 eigenvalue-minimisations  :  1486
 total energy-change (2. order) :-0.9982256E-04  (-0.1050192E-03)
 number of electron    1199.9999842 magnetization 
 augmentation part      -32.0605754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5514
  0.5514  0.5514

  free energy =  -0.180451150477E+04  energy without entropy=  -0.180451150477E+04


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




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      0.9685: real time      0.9768
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4073: real time      1.4191

 eigenvalue-minimisations  :   927
 total energy-change (2. order) :-0.1068019E-04  (-0.1457665E-04)
 number of electron    1199.9999842 magnetization 
 augmentation part      -32.0605754 magnetization 

  free energy =  -0.180451151545E+04  energy without entropy=  -0.180451151545E+04


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




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


    CHARGE:  cpu time      0.0753: real time      0.0758
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      0.8028: real time      0.8084
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0609: real time      0.0611
    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  =     -1804.51151545 eV

  energy  without entropy=    -1804.51151545  energy(sigma->0) =    -1804.51151545
 
 d Force = 0.5363564E-01[ 0.303E-01, 0.769E-01]  d Energy = 0.5353122E-01 0.104E-03
 d Force =-0.4914158E+00[-0.600E+00,-0.383E+00]  d Ewald  =-0.4913316E+00-0.843E-04


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


    POTLOK:  cpu time      0.0917: real time      0.0922


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.089880    0.815895
  FORCE total and by dimension   14.131718    6.592087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.511515  see above
  kinetic energy EKIN   =         6.404303
  kin. lattice  EKIN_LAT=         0.000000  (temperature  165.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107212 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.953
    WAVPRE:  cpu time      0.2571: real time      0.3172
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135816.43 KBytes
  max/ min on nodes  :       6984.85       4316.56

    ORTHCH:  cpu time      0.2898: real time      0.2923
     LOOP+:  cpu time     11.1672: real time     11.3184


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8191: real time      3.8489
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9815: real time      4.0129

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4814792E-01  (-0.5528623E-03)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.0592046 magnetization 

  free energy =  -0.180455965270E+04  energy without entropy=  -0.180455965270E+04


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




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2885: real time      0.2908
  RMM-DIIS:  cpu time      1.4625: real time      1.4751
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9853: real time      2.0018

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4002283E-03  (-0.4211459E-03)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.0590947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5776
  0.5776

  free energy =  -0.180456005293E+04  energy without entropy=  -0.180456005293E+04


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




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0974: real time      0.0987
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.4390: real time      1.4513
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.9083: real time      1.9249

 eigenvalue-minimisations  :  1435
 total energy-change (2. order) :-0.8443578E-04  (-0.8737733E-04)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.0590947 magnetization 

  free energy =  -0.180456013736E+04  energy without entropy=  -0.180456013736E+04


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




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


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8049: real time      0.8107
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.56013736 eV

  energy  without entropy=    -1804.56013736  energy(sigma->0) =    -1804.56013736
 
 d Force = 0.4877161E-01[ 0.244E-01, 0.732E-01]  d Energy = 0.4862191E-01 0.150E-03
 d Force =-0.4453525E+00[-0.558E+00,-0.333E+00]  d Ewald  =-0.4452799E+00-0.726E-04


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


    POTLOK:  cpu time      0.0929: real time      0.0935


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.136912    0.787143
  FORCE total and by dimension   13.633724    5.824724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.560137  see above
  kinetic energy EKIN   =         6.452751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  166.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107386 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.964
    WAVPRE:  cpu time      0.2578: real time      0.2758
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135821.89 KBytes
  max/ min on nodes  :       6984.80       4316.05

    ORTHCH:  cpu time      0.3346: real time      0.3369
     LOOP+:  cpu time      9.7119: real time      9.8081


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time      3.8237: real time      3.8544
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9885: real time      4.0207

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3878127E-01  (-0.4953007E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0569859 magnetization 

  free energy =  -0.180459883420E+04  energy without entropy=  -0.180459883420E+04


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




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0697
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2897: real time      0.2919
  RMM-DIIS:  cpu time      1.4608: real time      1.4728
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9862: real time      2.0030

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4784024E-03  (-0.4996185E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0570883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.5742

  free energy =  -0.180459931260E+04  energy without entropy=  -0.180459931260E+04


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




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2803: real time      0.2824
  RMM-DIIS:  cpu time      1.5231: real time      1.5365
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0374: real time      2.0546

 eigenvalue-minimisations  :  1543
 total energy-change (2. order) :-0.1153583E-03  (-0.1206141E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0569283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8460
  0.8460  0.8460

  free energy =  -0.180459942796E+04  energy without entropy=  -0.180459942796E+04


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




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2815: real time      0.2836
  RMM-DIIS:  cpu time      0.9722: real time      1.0213
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4102: real time      1.4629

 eigenvalue-minimisations  :   934
 total energy-change (2. order) :-0.9721567E-05  (-0.1696912E-04)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0569283 magnetization 

  free energy =  -0.180459943768E+04  energy without entropy=  -0.180459943768E+04


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




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


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8064: real time      0.8124
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1804.59943768 eV

  energy  without entropy=    -1804.59943768  energy(sigma->0) =    -1804.59943768
 
 d Force = 0.3945628E-01[ 0.143E-01, 0.646E-01]  d Energy = 0.3930032E-01 0.156E-03
 d Force =-0.3972203E+00[-0.514E+00,-0.281E+00]  d Ewald  =-0.3971564E+00-0.639E-04


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


    POTLOK:  cpu time      0.0908: 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     6.166351    0.761751
  FORCE total and by dimension   13.193908    5.054809
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.599438  see above
  kinetic energy EKIN   =         6.491966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  167.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107472 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.2576: real time      0.2929
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135826.76 KBytes
  max/ min on nodes  :       6984.59       4316.47

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.2096: real time     11.3781


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0684
    SETDIJ:  cpu time      0.0209: real time      0.0210
     EDDAV:  cpu time      3.6824: real time      3.7125
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8488: real time      3.8805

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2645447E-01  (-0.7254109E-03)
 number of electron    1199.9999850 magnetization 
 augmentation part      -32.0549427 magnetization 

  free energy =  -0.180462588242E+04  energy without entropy=  -0.180462588242E+04


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




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0904
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2906: real time      0.2930
  RMM-DIIS:  cpu time      1.4594: real time      1.4717
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0068: real time      2.0232

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4665357E-03  (-0.5023880E-03)
 number of electron    1199.9999850 magnetization 
 augmentation part      -32.0550013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.180462634896E+04  energy without entropy=  -0.180462634896E+04


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




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0657
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.5043: real time      1.5174
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0209: real time      2.0380

 eigenvalue-minimisations  :  1495
 total energy-change (2. order) :-0.9788266E-04  (-0.1024296E-03)
 number of electron    1199.9999850 magnetization 
 augmentation part      -32.0547966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8530
  0.8530  0.8530

  free energy =  -0.180462644684E+04  energy without entropy=  -0.180462644684E+04


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




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2833: real time      0.2854
  RMM-DIIS:  cpu time      0.9796: real time      0.9894
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4215: real time      1.4348

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1097168E-04  (-0.1636487E-04)
 number of electron    1199.9999850 magnetization 
 augmentation part      -32.0547966 magnetization 

  free energy =  -0.180462645781E+04  energy without entropy=  -0.180462645781E+04


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




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


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8226: real time      0.8283
    FORCOR:  cpu time      0.1332: real time      0.1338
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1804.62645781 eV

  energy  without entropy=    -1804.62645781  energy(sigma->0) =    -1804.62645781
 
 d Force = 0.2714963E-01[ 0.171E-02, 0.526E-01]  d Energy = 0.2702013E-01 0.130E-03
 d Force =-0.3448024E+00[-0.465E+00,-0.225E+00]  d Ewald  =-0.3447480E+00-0.544E-04


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


    POTLOK:  cpu time      0.0915: real time      0.0920


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.216430    0.741200
  FORCE total and by dimension   12.837954    4.314385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.626458  see above
  kinetic energy EKIN   =         6.518962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  168.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107496 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time      0.3282: real time      0.3658
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135826.34 KBytes
  max/ min on nodes  :       6985.69       4316.21

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.1843: real time     11.3159


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.5808: real time      3.6090
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.7460: real time      3.7757

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1230373E-01  (-0.6903927E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0526617 magnetization 

  free energy =  -0.180463875058E+04  energy without entropy=  -0.180463875058E+04


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




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2891: real time      0.2914
  RMM-DIIS:  cpu time      1.4637: real time      1.4761
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9877: real time      2.0041

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4802925E-03  (-0.4978544E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0525820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.180463923087E+04  energy without entropy=  -0.180463923087E+04


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




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2860: real time      0.2883
  RMM-DIIS:  cpu time      1.4872: real time      1.4997
    ORTHCH:  cpu time      0.0745: real time      0.0751
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0119: real time      2.0286

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.1069749E-03  (-0.1093009E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0523455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  0.7096  0.7096

  free energy =  -0.180463933784E+04  energy without entropy=  -0.180463933784E+04


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




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2871
  RMM-DIIS:  cpu time      0.9815: real time      0.9901
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4218: real time      1.4356

 eigenvalue-minimisations  :   935
 total energy-change (2. order) :-0.1299749E-04  (-0.1611786E-04)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0523455 magnetization 

  free energy =  -0.180463935084E+04  energy without entropy=  -0.180463935084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7982: real time      0.8039
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1804.63935084 eV

  energy  without entropy=    -1804.63935084  energy(sigma->0) =    -1804.63935084
 
 d Force = 0.1300049E-01[-0.128E-01, 0.388E-01]  d Energy = 0.1289303E-01 0.107E-03
 d Force =-0.2859580E+00[-0.408E+00,-0.164E+00]  d Ewald  =-0.2859005E+00-0.576E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.646438    0.725537
  FORCE total and by dimension   12.566678    3.610684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.639351  see above
  kinetic energy EKIN   =         6.531888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  169.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107463 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
    WAVPRE:  cpu time      0.2567: real time      0.3116
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135823.38 KBytes
  max/ min on nodes  :       6986.10       4315.88

    ORTHCH:  cpu time      0.2847: real time      0.2869
     LOOP+:  cpu time     10.9454: real time     11.0913


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.8042: real time      3.8348
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9715: real time      4.0037

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2728532E-02  (-0.7099050E-03)
 number of electron    1199.9999847 magnetization 
 augmentation part      -32.0498485 magnetization 

  free energy =  -0.180463660931E+04  energy without entropy=  -0.180463660931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2917: real time      0.2939
  RMM-DIIS:  cpu time      1.4941: real time      1.5110
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0201: real time      2.0410

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.5416634E-03  (-0.5578262E-03)
 number of electron    1199.9999847 magnetization 
 augmentation part      -32.0498767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5798
  0.5798

  free energy =  -0.180463715097E+04  energy without entropy=  -0.180463715097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      2.2460: real time      2.2629
    ORTHCH:  cpu time      0.1064: real time      0.1079
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0827: real time      0.0832
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      2.8087: real time      2.8308

 eigenvalue-minimisations  :  1583
 total energy-change (2. order) :-0.1421313E-03  (-0.1440562E-03)
 number of electron    1199.9999847 magnetization 
 augmentation part      -32.0496995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288  0.6288

  free energy =  -0.180463729311E+04  energy without entropy=  -0.180463729311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0704
    SETDIJ:  cpu time      0.0235: real time      0.0236
    EDDIAG:  cpu time      0.2911: real time      0.2939
  RMM-DIIS:  cpu time      2.1267: real time      2.1385
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.5827: real time      2.5985

 eigenvalue-minimisations  :   939
 total energy-change (2. order) :-0.1294515E-04  (-0.1661613E-04)
 number of electron    1199.9999847 magnetization 
 augmentation part      -32.0496995 magnetization 

  free energy =  -0.180463730605E+04  energy without entropy=  -0.180463730605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8022: real time      0.8087
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1804.63730605 eV

  energy  without entropy=    -1804.63730605  energy(sigma->0) =    -1804.63730605
 
 d Force =-0.2020646E-02[-0.277E-01, 0.237E-01]  d Energy =-0.2044790E-02 0.241E-04
 d Force =-0.2189864E+00[-0.344E+00,-0.943E-01]  d Ewald  =-0.2189250E+00-0.614E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.654878    0.714746
  FORCE total and by dimension   12.379766    3.388043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.637306  see above
  kinetic energy EKIN   =         6.529857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  168.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107449 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.2542: real time      0.2888
    FEWALD:  cpu time      0.0097: real time      0.0098

 real space projection operators:
  total allocation   :     135830.16 KBytes
  max/ min on nodes  :       6985.75       4316.64

    ORTHCH:  cpu time      0.2864: real time      0.2884
     LOOP+:  cpu time     13.1865: real time     13.3274


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6970: real time      3.7306
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8606: real time      3.8958

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1746429E-01  (-0.8507131E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0470523 magnetization 

  free energy =  -0.180461982882E+04  energy without entropy=  -0.180461982882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0174: real time      0.0202
    EDDIAG:  cpu time      0.2879: real time      0.2903
  RMM-DIIS:  cpu time      1.5691: real time      1.5817
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0896: real time      2.1090

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4932199E-03  (-0.5075641E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0469818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5004
  0.5004

  free energy =  -0.180462032204E+04  energy without entropy=  -0.180462032204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.5288: real time      1.5421
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0477: real time      2.0651

 eigenvalue-minimisations  :  1550
 total energy-change (2. order) :-0.1215167E-03  (-0.1235069E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0468250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669  0.6669

  free energy =  -0.180462044355E+04  energy without entropy=  -0.180462044355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      0.9787: real time      0.9872
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4169: real time      1.4290

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.1163662E-04  (-0.1691473E-04)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.0468250 magnetization 

  free energy =  -0.180462045519E+04  energy without entropy=  -0.180462045519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7969: real time      0.8031
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1804.62045519 eV

  energy  without entropy=    -1804.62045519  energy(sigma->0) =    -1804.62045519
 
 d Force =-0.1685419E-01[-0.424E-01, 0.865E-02]  d Energy =-0.1685086E-01-0.333E-05
 d Force =-0.1426948E+00[-0.269E+00,-0.161E-01]  d Ewald  =-0.1426299E+00-0.649E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.656113    0.708782
  FORCE total and by dimension   12.276462    3.378736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.620455  see above
  kinetic energy EKIN   =         6.513047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  168.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107408 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.022
    WAVPRE:  cpu time      0.2567: real time      0.2722
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135831.66 KBytes
  max/ min on nodes  :       6984.33       4315.54

    ORTHCH:  cpu time      0.2864: real time      0.2888
     LOOP+:  cpu time     11.2101: real time     11.3265


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time      3.8734: real time      3.9068
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0768: real time      0.0772
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0385: real time      4.0734

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3147379E-01  (-0.7320564E-03)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.0440806 magnetization 

  free energy =  -0.180458896976E+04  energy without entropy=  -0.180458896976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2902: real time      0.2925
  RMM-DIIS:  cpu time      1.4708: real time      1.4835
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9940: real time      2.0107

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4553961E-03  (-0.4769792E-03)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.0440453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5639
  0.5639

  free energy =  -0.180458942516E+04  energy without entropy=  -0.180458942516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0680
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.5134: real time      1.5265
    ORTHCH:  cpu time      0.0717: real time      0.0721
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0294: real time      2.0478

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.1121268E-03  (-0.1152610E-03)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.0439260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  0.7692  0.7692

  free energy =  -0.180458953729E+04  energy without entropy=  -0.180458953729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      0.9822: real time      0.9909
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4201: real time      1.4324

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.9255789E-05  (-0.1587395E-04)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.0439260 magnetization 

  free energy =  -0.180458954654E+04  energy without entropy=  -0.180458954654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.8385: real time      0.8448
    FORCOR:  cpu time      0.1520: real time      0.1528
    FORHAR:  cpu time      0.0661: real time      0.0668
    MIXING:  cpu time      0.0019: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.58954654 eV

  energy  without entropy=    -1804.58954654  energy(sigma->0) =    -1804.58954654
 
 d Force =-0.3084095E-01[-0.561E-01,-0.563E-02]  d Energy =-0.3090865E-01 0.677E-04
 d Force =-0.5654339E-01[-0.185E+00, 0.716E-01]  d Ewald  =-0.5647506E-01-0.683E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1192: real time      0.1199


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.644161    0.707437
  FORCE total and by dimension   12.253172    3.358158
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.589547  see above
  kinetic energy EKIN   =         6.482298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  167.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107248 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   167.080
 mean temperature <T/S>/<1/S>  :   167.080

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.021
    WAVPRE:  cpu time      0.3776: real time      0.4070
    FEWALD:  cpu time      0.0102: real time      0.0105

 real space projection operators:
  total allocation   :     135841.17 KBytes
  max/ min on nodes  :       6985.45       4317.68

    ORTHCH:  cpu time      0.2911: real time      0.2933
     LOOP+:  cpu time     11.4905: real time     11.6181


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0679
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time      5.5905: real time      5.6279
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.7546: real time      5.7936

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4439192E-01  (-0.6010258E-03)
 number of electron    1199.9999863 magnetization 
 augmentation part      -32.0411227 magnetization 

  free energy =  -0.180454514537E+04  energy without entropy=  -0.180454514537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0882
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2911: real time      0.2935
  RMM-DIIS:  cpu time      1.4667: real time      1.4788
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0126: real time      2.0291

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4340906E-03  (-0.4502558E-03)
 number of electron    1199.9999863 magnetization 
 augmentation part      -32.0409490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932

  free energy =  -0.180454557946E+04  energy without entropy=  -0.180454557946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2814: real time      0.2846
  RMM-DIIS:  cpu time      1.5176: real time      1.5306
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0332: real time      2.0513

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1065364E-03  (-0.1092413E-03)
 number of electron    1199.9999863 magnetization 
 augmentation part      -32.0407911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.7198  0.7198

  free energy =  -0.180454568600E+04  energy without entropy=  -0.180454568600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      0.9693: real time      0.9775
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4085: real time      1.4203

 eigenvalue-minimisations  :   930
 total energy-change (2. order) :-0.1040311E-04  (-0.1513437E-04)
 number of electron    1199.9999863 magnetization 
 augmentation part      -32.0407911 magnetization 

  free energy =  -0.180454569640E+04  energy without entropy=  -0.180454569640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8435: real time      0.8543
    FORCOR:  cpu time      0.1382: real time      0.1390
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1804.54569640 eV

  energy  without entropy=    -1804.54569640  energy(sigma->0) =    -1804.54569640
 
 d Force =-0.4384145E-01[-0.691E-01,-0.186E-01]  d Energy =-0.4385014E-01 0.869E-05
 d Force = 0.3985562E-01[-0.897E-01, 0.169E+00]  d Ewald  = 0.3992851E-01-0.729E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     4.628703    0.710742
  FORCE total and by dimension   12.310409    3.331300
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.545696  see above
  kinetic energy EKIN   =         6.438598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  166.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107098 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.021
    WAVPRE:  cpu time      0.2580: real time      0.2947
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135847.03 KBytes
  max/ min on nodes  :       6984.54       4319.09

    ORTHCH:  cpu time      0.2868: real time      0.2891
     LOOP+:  cpu time     13.0510: real time     13.1939


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6128: real time      3.6440
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7776: real time      3.8104

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5591578E-01  (-0.6399663E-03)
 number of electron    1199.9999872 magnetization 
 augmentation part      -32.0379201 magnetization 

  free energy =  -0.180448977022E+04  energy without entropy=  -0.180448977022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2912: real time      0.2935
  RMM-DIIS:  cpu time      1.4684: real time      1.4806
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9911: real time      2.0075

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4520745E-03  (-0.4730258E-03)
 number of electron    1199.9999872 magnetization 
 augmentation part      -32.0378776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836

  free energy =  -0.180449022229E+04  energy without entropy=  -0.180449022229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2865: real time      0.2887
  RMM-DIIS:  cpu time      1.5692: real time      1.5824
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0891: real time      2.1064

 eigenvalue-minimisations  :  1535
 total energy-change (2. order) :-0.1173131E-03  (-0.1192822E-03)
 number of electron    1199.9999872 magnetization 
 augmentation part      -32.0377179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  0.7559  0.7559

  free energy =  -0.180449033960E+04  energy without entropy=  -0.180449033960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2922: real time      0.2946
  RMM-DIIS:  cpu time      0.9728: real time      0.9827
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4243: real time      1.4379

 eigenvalue-minimisations  :   935
 total energy-change (2. order) :-0.1211552E-04  (-0.1614704E-04)
 number of electron    1199.9999872 magnetization 
 augmentation part      -32.0377179 magnetization 

  free energy =  -0.180449035172E+04  energy without entropy=  -0.180449035172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8032: real time      0.8088
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1804.49035172 eV

  energy  without entropy=    -1804.49035172  energy(sigma->0) =    -1804.49035172
 
 d Force =-0.5535859E-01[-0.802E-01,-0.305E-01]  d Energy =-0.5534468E-01-0.139E-04
 d Force = 0.1467869E+00[ 0.161E-01, 0.277E+00]  d Ewald  = 0.1468556E+00-0.687E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.1186


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.603882    0.718324
  FORCE total and by dimension   12.441735    3.293835
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.490352  see above
  kinetic energy EKIN   =         6.383431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  165.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106920 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.2529: real time      0.2829
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135850.94 KBytes
  max/ min on nodes  :       6984.66       4319.60

    ORTHCH:  cpu time      0.2849: real time      0.2871
     LOOP+:  cpu time     11.0633: real time     11.2139


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.5850: real time      3.6141
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7476: real time      3.7781

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.6505171E-01  (-0.7032415E-03)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.0349458 magnetization 

  free energy =  -0.180442528789E+04  energy without entropy=  -0.180442528789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2884: real time      0.2907
  RMM-DIIS:  cpu time      1.4916: real time      1.5086
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0138: real time      2.0349

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.4506966E-03  (-0.4738902E-03)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.0346532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680

  free energy =  -0.180442573859E+04  energy without entropy=  -0.180442573859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2839: real time      0.2862
  RMM-DIIS:  cpu time      1.5783: real time      1.5914
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0951: real time      2.1122

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1077180E-03  (-0.1104366E-03)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.0344099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7308
  0.7308  0.7308

  free energy =  -0.180442584631E+04  energy without entropy=  -0.180442584631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      0.9727: real time      0.9814
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4103: real time      1.4227

 eigenvalue-minimisations  :   938
 total energy-change (2. order) :-0.1186761E-04  (-0.1645727E-04)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.0344099 magnetization 

  free energy =  -0.180442585817E+04  energy without entropy=  -0.180442585817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8040: real time      0.8099
    FORCOR:  cpu time      0.1251: real time      0.1257
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1804.42585817 eV

  energy  without entropy=    -1804.42585817  energy(sigma->0) =    -1804.42585817
 
 d Force =-0.6454069E-01[-0.890E-01,-0.401E-01]  d Energy =-0.6449355E-01-0.471E-04
 d Force = 0.2644649E+00[ 0.133E+00, 0.396E+00]  d Ewald  = 0.2645179E+00-0.530E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: 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     4.573536    0.730259
  FORCE total and by dimension   12.648462    3.446924
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.425858  see above
  kinetic energy EKIN   =         6.319138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  163.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106720 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.2568: real time      0.2922
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135853.26 KBytes
  max/ min on nodes  :       6984.32       4319.91

    ORTHCH:  cpu time      0.2843: real time      0.2864
     LOOP+:  cpu time     11.0533: real time     11.1852


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.5629: real time      3.5931
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7257: real time      3.7575

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.7104208E-01  (-0.6746677E-03)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.0311836 magnetization 

  free energy =  -0.180435480422E+04  energy without entropy=  -0.180435480422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.0967
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2880: real time      0.2903
  RMM-DIIS:  cpu time      1.4730: real time      1.4857
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0257: real time      2.0426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4214608E-03  (-0.4350914E-03)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.0312084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5641
  0.5641

  free energy =  -0.180435522568E+04  energy without entropy=  -0.180435522568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3568: real time      0.3593
  RMM-DIIS:  cpu time      1.5518: real time      1.5684
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1422: real time      2.1632

 eigenvalue-minimisations  :  1495
 total energy-change (2. order) :-0.9824526E-04  (-0.1011554E-03)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.0311506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7148
  0.7148  0.7148

  free energy =  -0.180435532393E+04  energy without entropy=  -0.180435532393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2804: real time      0.2828
  RMM-DIIS:  cpu time      0.9657: real time      0.9755
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4028: real time      1.4163

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.1030477E-04  (-0.1497736E-04)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.0311506 magnetization 

  free energy =  -0.180435533423E+04  energy without entropy=  -0.180435533423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8032: real time      0.8090
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1804.35533423 eV

  energy  without entropy=    -1804.35533423  energy(sigma->0) =    -1804.35533423
 
 d Force =-0.7061016E-01[-0.943E-01,-0.469E-01]  d Energy =-0.7052394E-01-0.862E-04
 d Force = 0.3931305E+00[ 0.261E+00, 0.525E+00]  d Ewald  = 0.3931702E+00-0.397E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.539456    0.745983
  FORCE total and by dimension   12.920812    3.582046
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.355334  see above
  kinetic energy EKIN   =         6.248828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106506 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.020
    WAVPRE:  cpu time      0.2541: real time      0.2896
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135852.79 KBytes
  max/ min on nodes  :       6984.38       4321.31

    ORTHCH:  cpu time      0.2880: real time      0.2901
     LOOP+:  cpu time     11.0812: real time     11.2145


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0663
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8110: real time      3.8434
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9727: real time      4.0067

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7311003E-01  (-0.7499359E-03)
 number of electron    1199.9999889 magnetization 
 augmentation part      -32.0279070 magnetization 

  free energy =  -0.180428221390E+04  energy without entropy=  -0.180428221390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0201: real time      0.0201
    EDDIAG:  cpu time      0.2878: real time      0.2903
  RMM-DIIS:  cpu time      1.4643: real time      1.4767
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9865: real time      2.0030

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4640769E-03  (-0.4868111E-03)
 number of electron    1199.9999889 magnetization 
 augmentation part      -32.0278593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5538
  0.5538

  free energy =  -0.180428267797E+04  energy without entropy=  -0.180428267797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.5201: real time      1.5329
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0354: real time      2.0523

 eigenvalue-minimisations  :  1535
 total energy-change (2. order) :-0.1137476E-03  (-0.1172383E-03)
 number of electron    1199.9999889 magnetization 
 augmentation part      -32.0277524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  0.8139  0.8139

  free energy =  -0.180428279172E+04  energy without entropy=  -0.180428279172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0692
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      0.9696: real time      0.9780
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4090: real time      1.4226

 eigenvalue-minimisations  :   931
 total energy-change (2. order) :-0.7849827E-05  (-0.1612368E-04)
 number of electron    1199.9999889 magnetization 
 augmentation part      -32.0277524 magnetization 

  free energy =  -0.180428279957E+04  energy without entropy=  -0.180428279957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0475: real time      0.0478
    FORNL :  cpu time      0.8070: real time      0.8130
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1804.28279957 eV

  energy  without entropy=    -1804.28279957  energy(sigma->0) =    -1804.28279957
 
 d Force =-0.7260936E-01[-0.954E-01,-0.498E-01]  d Energy =-0.7253466E-01-0.747E-04
 d Force = 0.5327843E+00[ 0.401E+00, 0.665E+00]  d Ewald  = 0.5328092E+00-0.249E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.499169    0.764493
  FORCE total and by dimension   13.241401    3.696623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.282800  see above
  kinetic energy EKIN   =         6.176562
  kin. lattice  EKIN_LAT=         0.000000  (temperature  159.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106238 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.022
    WAVPRE:  cpu time      0.2582: real time      0.2691
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135860.52 KBytes
  max/ min on nodes  :       6986.58       4322.62

    ORTHCH:  cpu time      0.2862: real time      0.2886
     LOOP+:  cpu time     11.1950: real time     11.3025


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.9473: real time      3.9797
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1110: real time      4.1449

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7030955E-01  (-0.7093719E-03)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.0242731 magnetization 

  free energy =  -0.180421248218E+04  energy without entropy=  -0.180421248218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2900: real time      0.2924
  RMM-DIIS:  cpu time      1.4733: real time      1.4858
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9990: real time      2.0155

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4854626E-03  (-0.5096595E-03)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.0244955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5785
  0.5785

  free energy =  -0.180421296764E+04  energy without entropy=  -0.180421296764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0684
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2794: real time      0.2817
  RMM-DIIS:  cpu time      1.5631: real time      1.5773
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0782: real time      2.0965

 eigenvalue-minimisations  :  1573
 total energy-change (2. order) :-0.1246425E-03  (-0.1277266E-03)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.0245026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  0.7950  0.7950

  free energy =  -0.180421309228E+04  energy without entropy=  -0.180421309228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0958
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2842: real time      0.2864
  RMM-DIIS:  cpu time      0.9783: real time      0.9871
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4605

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.9582262E-05  (-0.1682571E-04)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.0245026 magnetization 

  free energy =  -0.180421310186E+04  energy without entropy=  -0.180421310186E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8033: real time      0.8090
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0020: real time      0.0020
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.21310186 eV

  energy  without entropy=    -1804.21310186  energy(sigma->0) =    -1804.21310186
 
 d Force =-0.6967448E-01[-0.912E-01,-0.481E-01]  d Energy =-0.6969771E-01 0.232E-04
 d Force = 0.6831192E+00[ 0.551E+00, 0.815E+00]  d Ewald  = 0.6831275E+00-0.831E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.454680    0.784403
  FORCE total and by dimension   13.586257    4.070810
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.213102  see above
  kinetic energy EKIN   =         6.107249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  158.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.105853 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.023
    WAVPRE:  cpu time      0.2569: real time      0.2940
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135854.29 KBytes
  max/ min on nodes  :       6985.51       4323.80

    ORTHCH:  cpu time      0.2885: real time      0.2906
     LOOP+:  cpu time     11.4256: real time     11.5586


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7838: real time      3.8149
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9479: real time      3.9805

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6201949E-01  (-0.7888927E-03)
 number of electron    1199.9999896 magnetization 
 augmentation part      -32.0213636 magnetization 

  free energy =  -0.180415107279E+04  energy without entropy=  -0.180415107279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0922
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2913: real time      0.2935
  RMM-DIIS:  cpu time      1.4732: real time      1.4859
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0239: real time      2.0406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4840711E-03  (-0.5014562E-03)
 number of electron    1199.9999896 magnetization 
 augmentation part      -32.0212640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5969
  0.5969

  free energy =  -0.180415155686E+04  energy without entropy=  -0.180415155686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.5478: real time      1.5610
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0642: real time      2.0813

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) :-0.1222455E-03  (-0.1242494E-03)
 number of electron    1199.9999896 magnetization 
 augmentation part      -32.0211500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843  0.6843

  free energy =  -0.180415167911E+04  energy without entropy=  -0.180415167911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2801: real time      0.2823
  RMM-DIIS:  cpu time      0.9726: real time      0.9841
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4112: real time      1.4263

 eigenvalue-minimisations  :   931
 total energy-change (2. order) :-0.1170729E-04  (-0.1652553E-04)
 number of electron    1199.9999896 magnetization 
 augmentation part      -32.0211500 magnetization 

  free energy =  -0.180415169081E+04  energy without entropy=  -0.180415169081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8005: real time      0.8064
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0102: real time      0.0103
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.15169081 eV

  energy  without entropy=    -1804.15169081  energy(sigma->0) =    -1804.15169081
 
 d Force =-0.6142385E-01[-0.818E-01,-0.411E-01]  d Energy =-0.6141105E-01-0.128E-04
 d Force = 0.8426718E+00[ 0.711E+00, 0.975E+00]  d Ewald  = 0.8426643E+00 0.746E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1115


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.734398    0.803856
  FORCE total and by dimension   13.923196    4.626387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.151691  see above
  kinetic energy EKIN   =         6.046169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  156.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.105522 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.023
    WAVPRE:  cpu time      0.2557: real time      0.2963
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135856.80 KBytes
  max/ min on nodes  :       6984.65       4323.26

    ORTHCH:  cpu time      0.2880: real time      0.2904
     LOOP+:  cpu time     11.2598: real time     11.3991


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6851: real time      3.7161
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8487: real time      3.8812

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4846854E-01  (-0.8795163E-03)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.0176531 magnetization 

  free energy =  -0.180410321057E+04  energy without entropy=  -0.180410321057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0723
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2886: real time      0.2910
  RMM-DIIS:  cpu time      1.4628: real time      1.4752
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9858: real time      2.0072

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4888551E-03  (-0.5030552E-03)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.0178376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167

  free energy =  -0.180410369942E+04  energy without entropy=  -0.180410369942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2964: real time      0.2987
  RMM-DIIS:  cpu time      1.5665: real time      1.5800
    ORTHCH:  cpu time      0.0786: real time      0.0790
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1040: real time      2.1216

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.1142924E-03  (-0.1153862E-03)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.0179270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  0.6493  0.6493

  free energy =  -0.180410381372E+04  energy without entropy=  -0.180410381372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.0960
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3223: real time      0.3247
  RMM-DIIS:  cpu time      0.9692: real time      0.9776
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4777: real time      1.4899

 eigenvalue-minimisations  :   930
 total energy-change (2. order) :-0.1324403E-04  (-0.1646947E-04)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.0179270 magnetization 

  free energy =  -0.180410382696E+04  energy without entropy=  -0.180410382696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0479: real time      0.0480
    FORNL :  cpu time      0.8443: real time      0.8500
    FORCOR:  cpu time      0.1541: real time      0.1548
    FORHAR:  cpu time      0.0668: real time      0.0671
    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  =     -1804.10382696 eV

  energy  without entropy=    -1804.10382696  energy(sigma->0) =    -1804.10382696
 
 d Force =-0.4782177E-01[-0.668E-01,-0.289E-01]  d Energy =-0.4786386E-01 0.421E-04
 d Force = 0.1008770E+01[ 0.877E+00, 0.114E+01]  d Ewald  = 0.1008754E+01 0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     5.207766    0.820878
  FORCE total and by dimension   14.218019    5.065136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.103827  see above
  kinetic energy EKIN   =         5.998631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  155.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.105196 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.021
    WAVPRE:  cpu time      0.2557: real time      0.2908
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135852.29 KBytes
  max/ min on nodes  :       6985.92       4321.95

    ORTHCH:  cpu time      0.2876: real time      0.2897
     LOOP+:  cpu time     11.2817: real time     11.4156


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.5518: real time      3.5804
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.7193: real time      3.7494

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.3046263E-01  (-0.6115192E-03)
 number of electron    1199.9999909 magnetization 
 augmentation part      -32.0146120 magnetization 

  free energy =  -0.180407335108E+04  energy without entropy=  -0.180407335108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2883: real time      0.2905
  RMM-DIIS:  cpu time      1.4652: real time      1.4777
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9885: real time      2.0049

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.5230265E-03  (-0.5375106E-03)
 number of electron    1199.9999909 magnetization 
 augmentation part      -32.0145876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5590
  0.5590

  free energy =  -0.180407387411E+04  energy without entropy=  -0.180407387411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2818: real time      0.2840
  RMM-DIIS:  cpu time      1.5835: real time      1.5978
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0992: real time      2.1175

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.1456991E-03  (-0.1478413E-03)
 number of electron    1199.9999909 magnetization 
 augmentation part      -32.0145744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5783
  0.5783  0.5783

  free energy =  -0.180407401981E+04  energy without entropy=  -0.180407401981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0930
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      0.9828: real time      0.9917
    ORTHCH:  cpu time      0.1215: real time      0.1221
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5001: real time      1.5127

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1268818E-04  (-0.1688262E-04)
 number of electron    1199.9999909 magnetization 
 augmentation part      -32.0145744 magnetization 

  free energy =  -0.180407403250E+04  energy without entropy=  -0.180407403250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0775: real time      0.0779
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8570: real time      0.8652
    FORCOR:  cpu time      0.1252: real time      0.1258
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1804.07403250 eV

  energy  without entropy=    -1804.07403250  energy(sigma->0) =    -1804.07403250
 
 d Force =-0.2976446E-01[-0.479E-01,-0.116E-01]  d Energy =-0.2979446E-01 0.300E-04
 d Force = 0.1177442E+01[ 0.104E+01, 0.131E+01]  d Ewald  = 0.1177421E+01 0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.553932    0.833922
  FORCE total and by dimension   14.443947    5.378387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.074032  see above
  kinetic energy EKIN   =         5.969052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  154.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.104981 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.2558: real time      0.2949
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135844.81 KBytes
  max/ min on nodes  :       6985.89       4322.71

    ORTHCH:  cpu time      0.2843: real time      0.2865
     LOOP+:  cpu time     11.1478: real time     11.2819


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.6273: real time      3.6576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.7920: real time      3.8240

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.9559847E-02  (-0.8496471E-03)
 number of electron    1199.9999914 magnetization 
 augmentation part      -32.0109625 magnetization 

  free energy =  -0.180406445996E+04  energy without entropy=  -0.180406445996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0697
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2874: real time      0.2896
  RMM-DIIS:  cpu time      1.4735: real time      1.4860
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9964: real time      2.0136

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5708486E-03  (-0.5820870E-03)
 number of electron    1199.9999914 magnetization 
 augmentation part      -32.0111824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5146
  0.5146

  free energy =  -0.180406503081E+04  energy without entropy=  -0.180406503081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3472: real time      0.3496
  RMM-DIIS:  cpu time      1.6000: real time      1.6141
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1810: real time      2.1993

 eigenvalue-minimisations  :  1543
 total energy-change (2. order) :-0.1261986E-03  (-0.1265883E-03)
 number of electron    1199.9999914 magnetization 
 augmentation part      -32.0113148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6248
  0.6248  0.6248

  free energy =  -0.180406515701E+04  energy without entropy=  -0.180406515701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      0.9888: real time      0.9978
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4292: real time      1.4417

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.1492079E-04  (-0.1882416E-04)
 number of electron    1199.9999914 magnetization 
 augmentation part      -32.0113148 magnetization 

  free energy =  -0.180406517193E+04  energy without entropy=  -0.180406517193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8035: real time      0.8092
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1804.06517193 eV

  energy  without entropy=    -1804.06517193  energy(sigma->0) =    -1804.06517193
 
 d Force =-0.8841275E-02[-0.264E-01, 0.871E-02]  d Energy =-0.8860567E-02 0.193E-04
 d Force = 0.1343665E+01[ 0.121E+01, 0.148E+01]  d Ewald  = 0.1343650E+01 0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.738877    0.841482
  FORCE total and by dimension   14.574904    5.534399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.065172  see above
  kinetic energy EKIN   =         5.960271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  154.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.104901 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   159.507
 mean temperature <T/S>/<1/S>  :   159.507

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.015
    WAVPRE:  cpu time      0.2618: real time      0.3024
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135843.66 KBytes
  max/ min on nodes  :       6985.76       4323.02

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     11.1878: real time     11.3242


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6645: real time      3.6948
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1046: real time      0.1051
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8592: real time      3.8911

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1243032E-01  (-0.7885710E-03)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.0072613 magnetization 

  free energy =  -0.180407758733E+04  energy without entropy=  -0.180407758733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0690
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2882: real time      0.2906
  RMM-DIIS:  cpu time      1.4621: real time      1.4744
    ORTHCH:  cpu time      0.0722: real time      0.0727
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9884: real time      2.0050

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6264073E-03  (-0.6444715E-03)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.0077812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5716
  0.5716

  free energy =  -0.180407821374E+04  energy without entropy=  -0.180407821374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.6051: real time      1.6188
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1205: real time      2.1383

 eigenvalue-minimisations  :  1586
 total energy-change (2. order) :-0.1347042E-03  (-0.1363947E-03)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.0080242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7156
  0.7156  0.7156

  free energy =  -0.180407834844E+04  energy without entropy=  -0.180407834844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2831: real time      0.2856
  RMM-DIIS:  cpu time      0.9887: real time      0.9973
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4302: real time      1.4426

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.1289530E-04  (-0.1923426E-04)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.0080242 magnetization 

  free energy =  -0.180407836134E+04  energy without entropy=  -0.180407836134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7999: real time      0.8058
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1804.07836134 eV

  energy  without entropy=    -1804.07836134  energy(sigma->0) =    -1804.07836134
 
 d Force = 0.1318796E-01[-0.437E-02, 0.308E-01]  d Energy = 0.1318941E-01-0.145E-05
 d Force = 0.1501955E+01[ 0.137E+01, 0.164E+01]  d Ewald  = 0.1501938E+01 0.175E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.1005


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.775586    0.843751
  FORCE total and by dimension   14.614202    5.545906
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.078361  see above
  kinetic energy EKIN   =         5.973399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  154.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.104962 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.012
    WAVPRE:  cpu time      0.2548: real time      0.3198
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135841.77 KBytes
  max/ min on nodes  :       6986.04       4323.13

    ORTHCH:  cpu time      0.2834: real time      0.2855
     LOOP+:  cpu time     11.1754: real time     11.3423


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.7514: real time      3.7826
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0782: real time      0.0787
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9209: real time      3.9536

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3337005E-01  (-0.9002003E-03)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.0037871 magnetization 

  free energy =  -0.180411171849E+04  energy without entropy=  -0.180411171849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1191: real time      0.1201
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2914: real time      0.2937
  RMM-DIIS:  cpu time      1.5026: real time      1.5182
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0816: real time      2.1018

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.7427669E-03  (-0.7602646E-03)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.0044931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5499
  0.5499

  free energy =  -0.180411246126E+04  energy without entropy=  -0.180411246126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2805: real time      0.2828
  RMM-DIIS:  cpu time      1.6664: real time      1.6811
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1814: real time      2.2001

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.1899151E-03  (-0.1931117E-03)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.0048448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6134
  0.6134  0.6134

  free energy =  -0.180411265118E+04  energy without entropy=  -0.180411265118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2795: real time      0.2818
  RMM-DIIS:  cpu time      1.0102: real time      1.0195
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4475: real time      1.4603

 eigenvalue-minimisations  :   961
 total energy-change (2. order) :-0.1330356E-04  (-0.1989665E-04)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.0048448 magnetization 

  free energy =  -0.180411266448E+04  energy without entropy=  -0.180411266448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8037: real time      0.8094
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1804.11266448 eV

  energy  without entropy=    -1804.11266448  energy(sigma->0) =    -1804.11266448
 
 d Force = 0.3424954E-01[ 0.162E-01, 0.523E-01]  d Energy = 0.3430314E-01-0.536E-04
 d Force = 0.1647305E+01[ 0.151E+01, 0.178E+01]  d Ewald  = 0.1647292E+01 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.657412    0.841081
  FORCE total and by dimension   14.567958    5.404102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.112664  see above
  kinetic energy EKIN   =         6.007489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  155.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.105175 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.2557: real time      0.2936
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135840.81 KBytes
  max/ min on nodes  :       6986.77       4323.83

    ORTHCH:  cpu time      0.2885: real time      0.2907
     LOOP+:  cpu time     11.4194: real time     11.5567


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.7900: real time      3.8210
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.9561: real time      3.9886

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5173067E-01  (-0.1656349E-02)
 number of electron    1199.9999922 magnetization 
 augmentation part      -32.0009163 magnetization 

  free energy =  -0.180416438184E+04  energy without entropy=  -0.180416438184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2908: real time      0.2931
  RMM-DIIS:  cpu time      1.4605: real time      1.4728
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9848: real time      2.0013

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8750622E-03  (-0.8891512E-03)
 number of electron    1199.9999922 magnetization 
 augmentation part      -32.0013856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5380
  0.5380

  free energy =  -0.180416525690E+04  energy without entropy=  -0.180416525690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2843: real time      0.2868
  RMM-DIIS:  cpu time      1.6077: real time      1.6216
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1257: real time      2.1438

 eigenvalue-minimisations  :  1613
 total energy-change (2. order) :-0.1618824E-03  (-0.1644807E-03)
 number of electron    1199.9999922 magnetization 
 augmentation part      -32.0016202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530  0.6530

  free energy =  -0.180416541879E+04  energy without entropy=  -0.180416541879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0731
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.0362: real time      1.0451
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4760: real time      1.4937

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.1702097E-04  (-0.2396236E-04)
 number of electron    1199.9999922 magnetization 
 augmentation part      -32.0016202 magnetization 

  free energy =  -0.180416543581E+04  energy without entropy=  -0.180416543581E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7974: real time      0.8033
    FORCOR:  cpu time      0.1236: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1804.16543581 eV

  energy  without entropy=    -1804.16543581  energy(sigma->0) =    -1804.16543581
 
 d Force = 0.5273870E-01[ 0.339E-01, 0.716E-01]  d Energy = 0.5277133E-01-0.326E-04
 d Force = 0.1775758E+01[ 0.164E+01, 0.192E+01]  d Ewald  = 0.1775733E+01 0.247E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.409257    0.834758
  FORCE total and by dimension   14.458439    5.135230
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.165436  see above
  kinetic energy EKIN   =         6.060011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  156.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.105425 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.009
    WAVPRE:  cpu time      0.2959: real time      0.3112
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135844.48 KBytes
  max/ min on nodes  :       6986.64       4323.94

    ORTHCH:  cpu time      0.2856: real time      0.2879
     LOOP+:  cpu time     11.3614: real time     11.4769


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.9607: real time      3.9941
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1254: real time      4.1602

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.6661671E-01  (-0.1049568E-02)
 number of electron    1199.9999927 magnetization 
 augmentation part      -31.9975306 magnetization 

  free energy =  -0.180423203550E+04  energy without entropy=  -0.180423203550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.4744: real time      1.4873
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0747: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0001: real time      2.0170

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9838591E-03  (-0.1004685E-02)
 number of electron    1199.9999927 magnetization 
 augmentation part      -31.9982890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5648
  0.5648

  free energy =  -0.180423301936E+04  energy without entropy=  -0.180423301936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2850: real time      0.2874
  RMM-DIIS:  cpu time      1.6717: real time      1.6868
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1924: real time      2.2116

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2106945E-03  (-0.2147310E-03)
 number of electron    1199.9999927 magnetization 
 augmentation part      -31.9986945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023  0.7023

  free energy =  -0.180423323005E+04  energy without entropy=  -0.180423323005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.0417: real time      1.0511
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4800: real time      1.4932

 eigenvalue-minimisations  :   985
 total energy-change (2. order) :-0.1491982E-04  (-0.2477255E-04)
 number of electron    1199.9999927 magnetization 
 augmentation part      -31.9986945 magnetization 

  free energy =  -0.180423324497E+04  energy without entropy=  -0.180423324497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0470: real time      0.0472
    FORNL :  cpu time      0.8039: real time      0.8096
    FORCOR:  cpu time      0.1247: real time      0.1254
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1804.23324497 eV

  energy  without entropy=    -1804.23324497  energy(sigma->0) =    -1804.23324497
 
 d Force = 0.6774108E-01[ 0.480E-01, 0.875E-01]  d Energy = 0.6780916E-01-0.681E-04
 d Force = 0.1885172E+01[ 0.174E+01, 0.203E+01]  d Ewald  = 0.1885145E+01 0.273E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0911


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.052450    0.826369
  FORCE total and by dimension   14.313131    4.758140
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.233245  see above
  kinetic energy EKIN   =         6.127523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  158.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.105722 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
    WAVPRE:  cpu time      0.2778: real time      0.3238
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135838.94 KBytes
  max/ min on nodes  :       6986.60       4323.67

    ORTHCH:  cpu time      0.3573: real time      0.3598
     LOOP+:  cpu time     11.6750: real time     11.8207


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0744
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8821: real time      3.9140
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0531: real time      4.0865

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.7790630E-01  (-0.1206619E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9947539 magnetization 

  free energy =  -0.180431113635E+04  energy without entropy=  -0.180431113635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0887
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2890: real time      0.2913
  RMM-DIIS:  cpu time      1.4761: real time      1.4893
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0191: real time      2.0365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1080872E-02  (-0.1105011E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9954556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5839
  0.5839

  free energy =  -0.180431221722E+04  energy without entropy=  -0.180431221722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2801: real time      0.2823
  RMM-DIIS:  cpu time      1.6991: real time      1.7156
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2140: real time      2.2346

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.2359645E-03  (-0.2425162E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9958063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7107
  0.7107  0.7107

  free energy =  -0.180431245318E+04  energy without entropy=  -0.180431245318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.1190
    SETDIJ:  cpu time      0.0277: real time      0.0279
    EDDIAG:  cpu time      0.3109: real time      0.3133
  RMM-DIIS:  cpu time      1.1222: real time      1.1314
    ORTHCH:  cpu time      0.0717: real time      0.0721
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6183: real time      1.6649

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.1663683E-04  (-0.2738794E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9958063 magnetization 

  free energy =  -0.180431246982E+04  energy without entropy=  -0.180431246982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7991: real time      0.8049
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1804.31246982 eV

  energy  without entropy=    -1804.31246982  energy(sigma->0) =    -1804.31246982
 
 d Force = 0.7910635E-01[ 0.584E-01, 0.998E-01]  d Energy = 0.7922485E-01-0.119E-03
 d Force = 0.1975152E+01[ 0.183E+01, 0.212E+01]  d Ewald  = 0.1975122E+01 0.303E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.838323    0.817386
  FORCE total and by dimension   14.157536    4.314169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.312470  see above
  kinetic energy EKIN   =         6.206426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  160.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106044 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
    WAVPRE:  cpu time      0.2607: real time      0.2716
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135833.02 KBytes
  max/ min on nodes  :       6986.74       4323.40

    ORTHCH:  cpu time      0.2876: real time      0.2899
     LOOP+:  cpu time     11.6998: real time     11.8447


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time      3.7917: real time      3.8228
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0850: real time      0.0855
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9659: real time      3.9986

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.8613478E-01  (-0.1654295E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9919705 magnetization 

  free energy =  -0.180439858796E+04  energy without entropy=  -0.180439858796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0695
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2886: real time      0.2910
  RMM-DIIS:  cpu time      1.4760: real time      1.4883
    ORTHCH:  cpu time      0.0814: real time      0.0819
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0093: real time      2.0274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1079907E-02  (-0.1098067E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9926477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5919
  0.5919

  free energy =  -0.180439966787E+04  energy without entropy=  -0.180439966787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.1007
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3458: real time      0.3555
  RMM-DIIS:  cpu time      1.5885: real time      1.6020
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2014: real time      2.2266

 eigenvalue-minimisations  :  1603
 total energy-change (2. order) :-0.1713170E-03  (-0.1784953E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9929866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  0.7153  0.7153

  free energy =  -0.180439983918E+04  energy without entropy=  -0.180439983918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0851
    SETDIJ:  cpu time      0.0394: real time      0.0395
    EDDIAG:  cpu time      0.3635: real time      0.3658
  RMM-DIIS:  cpu time      1.0526: real time      1.0627
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6112: real time      1.6251

 eigenvalue-minimisations  :   987
 total energy-change (2. order) :-0.1796696E-04  (-0.2639496E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9929866 magnetization 

  free energy =  -0.180439985715E+04  energy without entropy=  -0.180439985715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8030: real time      0.8087
    FORCOR:  cpu time      0.1251: real time      0.1258
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1804.39985715 eV

  energy  without entropy=    -1804.39985715  energy(sigma->0) =    -1804.39985715
 
 d Force = 0.8733347E-01[ 0.660E-01, 0.109E+00]  d Energy = 0.8738733E-01-0.539E-04
 d Force = 0.2046598E+01[ 0.190E+01, 0.219E+01]  d Ewald  = 0.2046574E+01 0.240E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.928000    0.808519
  FORCE total and by dimension   14.003964    3.818631
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.399857  see above
  kinetic energy EKIN   =         6.293601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  162.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106256 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.015
    WAVPRE:  cpu time      0.2585: real time      0.2989
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135825.70 KBytes
  max/ min on nodes  :       6985.55       4322.71

    ORTHCH:  cpu time      0.2884: real time      0.2905
     LOOP+:  cpu time     11.5783: real time     11.7231


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0693
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7732: real time      3.8037
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9380: real time      3.9699

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.9190964E-01  (-0.1087711E-02)
 number of electron    1199.9999925 magnetization 
 augmentation part      -31.9891535 magnetization 

  free energy =  -0.180449174883E+04  energy without entropy=  -0.180449174883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0684
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2890: real time      0.2913
  RMM-DIIS:  cpu time      1.4581: real time      1.4702
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9824: real time      1.9987

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1106536E-02  (-0.1124002E-02)
 number of electron    1199.9999925 magnetization 
 augmentation part      -31.9900467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  0.5692

  free energy =  -0.180449285536E+04  energy without entropy=  -0.180449285536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1260: real time      0.1269
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2838: real time      0.2860
  RMM-DIIS:  cpu time      1.6509: real time      1.6678
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2279: real time      2.2491

 eigenvalue-minimisations  :  1634
 total energy-change (2. order) :-0.1837304E-03  (-0.1929442E-03)
 number of electron    1199.9999925 magnetization 
 augmentation part      -31.9904425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771  0.6771

  free energy =  -0.180449303909E+04  energy without entropy=  -0.180449303909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.0512: real time      1.0619
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4921: real time      1.5064

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.1646540E-04  (-0.2551528E-04)
 number of electron    1199.9999925 magnetization 
 augmentation part      -31.9904425 magnetization 

  free energy =  -0.180449305556E+04  energy without entropy=  -0.180449305556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8025: real time      0.8084
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1804.49305556 eV

  energy  without entropy=    -1804.49305556  energy(sigma->0) =    -1804.49305556
 
 d Force = 0.9314363E-01[ 0.713E-01, 0.115E+00]  d Energy = 0.9319841E-01-0.548E-04
 d Force = 0.2101054E+01[ 0.196E+01, 0.224E+01]  d Ewald  = 0.2101056E+01-0.234E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.961978    0.800180
  FORCE total and by dimension   13.859526    3.416164
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.493056  see above
  kinetic energy EKIN   =         6.386631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  165.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106424 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.017
    WAVPRE:  cpu time      0.2574: real time      0.2938
    FEWALD:  cpu time      0.0111: real time      0.0111

 real space projection operators:
  total allocation   :     135835.02 KBytes
  max/ min on nodes  :       6986.30       4323.40

    ORTHCH:  cpu time      0.2885: real time      0.2908
     LOOP+:  cpu time     11.4272: real time     11.5629


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8580: real time      3.8900
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1128: real time      0.1134
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.0620: real time      4.0955

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.9567114E-01  (-0.1413378E-02)
 number of electron    1199.9999918 magnetization 
 augmentation part      -31.9869705 magnetization 

  free energy =  -0.180458871023E+04  energy without entropy=  -0.180458871023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0932
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3577: real time      0.3601
  RMM-DIIS:  cpu time      1.4756: real time      1.4880
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0933: real time      2.1100

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1352727E-02  (-0.1368967E-02)
 number of electron    1199.9999918 magnetization 
 augmentation part      -31.9877459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5328
  0.5328

  free energy =  -0.180459006296E+04  energy without entropy=  -0.180459006296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2829: real time      0.2851
  RMM-DIIS:  cpu time      1.6768: real time      1.6910
    ORTHCH:  cpu time      0.0724: real time      0.0730
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1955: real time      2.2145

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.2661566E-03  (-0.2738771E-03)
 number of electron    1199.9999918 magnetization 
 augmentation part      -31.9881410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558  0.6558

  free energy =  -0.180459032912E+04  energy without entropy=  -0.180459032912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2795: real time      0.2823
  RMM-DIIS:  cpu time      1.0895: real time      1.1012
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5269: real time      1.5429

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) :-0.2182780E-04  (-0.3064628E-04)
 number of electron    1199.9999918 magnetization 
 augmentation part      -31.9881410 magnetization 

  free energy =  -0.180459035094E+04  energy without entropy=  -0.180459035094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8109: real time      0.8168
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0600: real time      0.0602
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.59035094 eV

  energy  without entropy=    -1804.59035094  energy(sigma->0) =    -1804.59035094
 
 d Force = 0.9717253E-01[ 0.750E-01, 0.119E+00]  d Energy = 0.9729539E-01-0.123E-03
 d Force = 0.2139741E+01[ 0.200E+01, 0.228E+01]  d Ewald  = 0.2139780E+01-0.391E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: 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     4.926728    0.791993
  FORCE total and by dimension   13.717725    3.413805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.590351  see above
  kinetic energy EKIN   =         6.483720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  167.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106631 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.016
    WAVPRE:  cpu time      0.2602: real time      0.2705
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135836.16 KBytes
  max/ min on nodes  :       6987.02       4324.36

    ORTHCH:  cpu time      0.2859: real time      0.2881
     LOOP+:  cpu time     11.6847: real time     11.7973


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      4.0783: real time      4.1225
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.2444: real time      4.2902

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.9847791E-01  (-0.1589486E-02)
 number of electron    1199.9999914 magnetization 
 augmentation part      -31.9845832 magnetization 

  free energy =  -0.180468880703E+04  energy without entropy=  -0.180468880703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2935: real time      0.2958
  RMM-DIIS:  cpu time      1.4720: real time      1.4846
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9989: real time      2.0155

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1353001E-02  (-0.1372470E-02)
 number of electron    1199.9999914 magnetization 
 augmentation part      -31.9855498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5265
  0.5265

  free energy =  -0.180469016003E+04  energy without entropy=  -0.180469016003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3087: real time      0.3111
  RMM-DIIS:  cpu time      1.6309: real time      1.6464
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1742: real time      2.1937

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.2210740E-03  (-0.2295689E-03)
 number of electron    1199.9999914 magnetization 
 augmentation part      -31.9859892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.6810  0.6810

  free energy =  -0.180469038110E+04  energy without entropy=  -0.180469038110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.0702: real time      1.0792
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5093: real time      1.5220

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1896292E-04  (-0.2839095E-04)
 number of electron    1199.9999914 magnetization 
 augmentation part      -31.9859892 magnetization 

  free energy =  -0.180469040006E+04  energy without entropy=  -0.180469040006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7975: real time      0.8035
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1804.69040006 eV

  energy  without entropy=    -1804.69040006  energy(sigma->0) =    -1804.69040006
 
 d Force = 0.9987739E-01[ 0.774E-01, 0.122E+00]  d Energy = 0.1000491E+00-0.172E-03
 d Force = 0.2163174E+01[ 0.202E+01, 0.231E+01]  d Ewald  = 0.2163278E+01-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     4.813679    0.783738
  FORCE total and by dimension   13.574735    3.411336
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.690400  see above
  kinetic energy EKIN   =         6.583525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  170.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106875 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
    WAVPRE:  cpu time      0.2552: real time      0.2991
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135837.32 KBytes
  max/ min on nodes  :       6987.34       4324.30

    ORTHCH:  cpu time      0.2881: real time      0.2903
     LOOP+:  cpu time     11.7087: real time     11.8621


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0663
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.9728: real time      4.0091
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1354: real time      4.1733

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.9970574E-01  (-0.1674320E-02)
 number of electron    1199.9999912 magnetization 
 augmentation part      -31.9828595 magnetization 

  free energy =  -0.180479008684E+04  energy without entropy=  -0.180479008684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2897: real time      0.2919
  RMM-DIIS:  cpu time      1.4623: real time      1.4751
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9862: real time      2.0030

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437317E-02  (-0.1454397E-02)
 number of electron    1199.9999912 magnetization 
 augmentation part      -31.9835413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5571
  0.5571

  free energy =  -0.180479152416E+04  energy without entropy=  -0.180479152416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0968: real time      0.0977
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.6008: real time      1.6150
    ORTHCH:  cpu time      0.0702: real time      0.0720
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1453: real time      2.1652

 eigenvalue-minimisations  :  1641
 total energy-change (2. order) :-0.2089951E-03  (-0.2174503E-03)
 number of electron    1199.9999912 magnetization 
 augmentation part      -31.9838296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.6787  0.6787

  free energy =  -0.180479173316E+04  energy without entropy=  -0.180479173316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2800: real time      0.2822
  RMM-DIIS:  cpu time      1.0975: real time      1.1073
    ORTHCH:  cpu time      0.0731: real time      0.0736
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5358: real time      1.5491

 eigenvalue-minimisations  :  1007
 total energy-change (2. order) :-0.2222800E-04  (-0.2950532E-04)
 number of electron    1199.9999912 magnetization 
 augmentation part      -31.9838296 magnetization 

  free energy =  -0.180479175538E+04  energy without entropy=  -0.180479175538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0490: real time      0.0493
    FORNL :  cpu time      0.8685: real time      0.8753
    FORCOR:  cpu time      0.1259: real time      0.1266
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1804.79175538 eV

  energy  without entropy=    -1804.79175538  energy(sigma->0) =    -1804.79175538
 
 d Force = 0.1012338E+00[ 0.783E-01, 0.124E+00]  d Energy = 0.1013553E+00-0.122E-03
 d Force = 0.2171121E+01[ 0.203E+01, 0.231E+01]  d Ewald  = 0.2171295E+01-0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.609742    0.774743
  FORCE total and by dimension   13.418940    3.408325
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.791755  see above
  kinetic energy EKIN   =         6.684678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  172.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107077 eV

  maximum distance moved by ions :      0.26E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   162.506
 mean temperature <T/S>/<1/S>  :   162.506

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.2683: real time      0.2852
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135845.44 KBytes
  max/ min on nodes  :       6988.77       4323.87

    ORTHCH:  cpu time      0.2882: real time      0.2903
     LOOP+:  cpu time     11.6859: real time     11.8086


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7933: real time      3.8241
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9583: real time      3.9905

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.9904260E-01  (-0.1542938E-02)
 number of electron    1199.9999910 magnetization 
 augmentation part      -31.9807230 magnetization 

  free energy =  -0.180489077576E+04  energy without entropy=  -0.180489077576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.4718: real time      1.4840
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9974: real time      2.0136

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1462034E-02  (-0.1477111E-02)
 number of electron    1199.9999910 magnetization 
 augmentation part      -31.9814770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  0.5993

  free energy =  -0.180489223779E+04  energy without entropy=  -0.180489223779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0686
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.6128: real time      1.6266
    ORTHCH:  cpu time      0.0720: real time      0.0725
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1303: real time      2.1493

 eigenvalue-minimisations  :  1626
 total energy-change (2. order) :-0.2181207E-03  (-0.2265588E-03)
 number of electron    1199.9999910 magnetization 
 augmentation part      -31.9818205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  0.6804  0.6804

  free energy =  -0.180489245591E+04  energy without entropy=  -0.180489245591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.1261: real time      1.1356
    ORTHCH:  cpu time      0.1266: real time      0.1272
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6224: real time      1.6357

 eigenvalue-minimisations  :  1028
 total energy-change (2. order) :-0.2553143E-04  (-0.3134726E-04)
 number of electron    1199.9999910 magnetization 
 augmentation part      -31.9818205 magnetization 

  free energy =  -0.180489248144E+04  energy without entropy=  -0.180489248144E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.8147: real time      0.8208
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1804.89248144 eV

  energy  without entropy=    -1804.89248144  energy(sigma->0) =    -1804.89248144
 
 d Force = 0.1006396E+00[ 0.769E-01, 0.124E+00]  d Energy = 0.1007261E+00-0.865E-04
 d Force = 0.2162388E+01[ 0.202E+01, 0.231E+01]  d Ewald  = 0.2162638E+01-0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.321243    0.765422
  FORCE total and by dimension   13.257490    3.407988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.892481  see above
  kinetic energy EKIN   =         6.785224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  175.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107258 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.005
    WAVPRE:  cpu time      0.2584: real time      0.2694
    FEWALD:  cpu time      0.0104: real time      0.0106

 real space projection operators:
  total allocation   :     135848.09 KBytes
  max/ min on nodes  :       6989.42       4324.09

    ORTHCH:  cpu time      0.2867: real time      0.2889
     LOOP+:  cpu time     11.5075: real time     11.6173


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.8070: real time      3.8403
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.9710: real time      4.0058

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.9590601E-01  (-0.1819891E-02)
 number of electron    1199.9999919 magnetization 
 augmentation part      -31.9788310 magnetization 

  free energy =  -0.180498836192E+04  energy without entropy=  -0.180498836192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2893: real time      0.2915
  RMM-DIIS:  cpu time      1.4577: real time      1.4704
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9810: real time      1.9979

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1676046E-02  (-0.1696522E-02)
 number of electron    1199.9999919 magnetization 
 augmentation part      -31.9796404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6071
  0.6071

  free energy =  -0.180499003797E+04  energy without entropy=  -0.180499003797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2806: real time      0.2829
  RMM-DIIS:  cpu time      1.7441: real time      1.7585
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2583: real time      2.2767

 eigenvalue-minimisations  :  1695
 total energy-change (2. order) :-0.2865876E-03  (-0.2946989E-03)
 number of electron    1199.9999919 magnetization 
 augmentation part      -31.9799746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6829
  0.6829  0.6829

  free energy =  -0.180499032456E+04  energy without entropy=  -0.180499032456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0933
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3432: real time      0.3483
  RMM-DIIS:  cpu time      1.1035: real time      1.1130
    ORTHCH:  cpu time      0.0719: real time      0.0725
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6470

 eigenvalue-minimisations  :  1053
 total energy-change (2. order) :-0.2882400E-04  (-0.3560940E-04)
 number of electron    1199.9999919 magnetization 
 augmentation part      -31.9799746 magnetization 

  free energy =  -0.180499035338E+04  energy without entropy=  -0.180499035338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8065: real time      0.8123
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1804.99035338 eV

  energy  without entropy=    -1804.99035338  energy(sigma->0) =    -1804.99035338
 
 d Force = 0.9769595E-01[ 0.732E-01, 0.122E+00]  d Energy = 0.9787194E-01-0.176E-03
 d Force = 0.2135849E+01[ 0.199E+01, 0.228E+01]  d Ewald  = 0.2136164E+01-0.315E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: 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     3.955342    0.755906
  FORCE total and by dimension   13.092672    3.406374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.990353  see above
  kinetic energy EKIN   =         6.882816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  178.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107538 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.2569: real time      0.2947
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135853.51 KBytes
  max/ min on nodes  :       6990.38       4324.12

    ORTHCH:  cpu time      0.2886: real time      0.2908
     LOOP+:  cpu time     11.6323: real time     11.7716


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0691
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.7114: real time      3.7422
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0788: real time      0.0792
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8805: real time      3.9127

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9051729E-01  (-0.1946018E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9770834 magnetization 

  free energy =  -0.180508084185E+04  energy without entropy=  -0.180508084185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2896: real time      0.2919
  RMM-DIIS:  cpu time      1.4775: real time      1.4901
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0002: real time      2.0168

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1675048E-02  (-0.1696594E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9779806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5813
  0.5813

  free energy =  -0.180508251690E+04  energy without entropy=  -0.180508251690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.1005
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2814: real time      0.2838
  RMM-DIIS:  cpu time      1.6455: real time      1.6598
    ORTHCH:  cpu time      0.0738: real time      0.0742
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1969: real time      2.2154

 eigenvalue-minimisations  :  1679
 total energy-change (2. order) :-0.2561325E-03  (-0.2645135E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9783154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733  0.6733

  free energy =  -0.180508277303E+04  energy without entropy=  -0.180508277303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.1090: real time      1.1187
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5484: real time      1.5618

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.2792475E-04  (-0.3457395E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9783154 magnetization 

  free energy =  -0.180508280095E+04  energy without entropy=  -0.180508280095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8005: real time      0.8066
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1805.08280095 eV

  energy  without entropy=    -1805.08280095  energy(sigma->0) =    -1805.08280095
 
 d Force = 0.9224015E-01[ 0.668E-01, 0.118E+00]  d Energy = 0.9244757E-01-0.207E-03
 d Force = 0.2090842E+01[ 0.194E+01, 0.224E+01]  d Ewald  = 0.2091206E+01-0.364E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.622712    0.747341
  FORCE total and by dimension   12.944327    3.406914
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.082801  see above
  kinetic energy EKIN   =         6.974960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  180.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107841 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2510: real time      0.2857
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135861.55 KBytes
  max/ min on nodes  :       6990.57       4322.88

    ORTHCH:  cpu time      0.2849: real time      0.2870
     LOOP+:  cpu time     11.4042: real time     11.5364


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8938: real time      3.9268
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0587: real time      4.0933

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8248774E-01  (-0.1596789E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9757901 magnetization 

  free energy =  -0.180516526077E+04  energy without entropy=  -0.180516526077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0689
    SETDIJ:  cpu time      0.0198: real time      0.0198
    EDDIAG:  cpu time      0.2885: real time      0.2909
  RMM-DIIS:  cpu time      2.1844: real time      2.2001
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7088: real time      2.7288

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638941E-02  (-0.1656107E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9764872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5264
  0.5264

  free energy =  -0.180516689971E+04  energy without entropy=  -0.180516689971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.5936: real time      1.6071
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1108: real time      2.1285

 eigenvalue-minimisations  :  1626
 total energy-change (2. order) :-0.2255044E-03  (-0.2338124E-03)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9767318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239  0.6239

  free energy =  -0.180516712521E+04  energy without entropy=  -0.180516712521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2881: real time      0.2906
  RMM-DIIS:  cpu time      1.0733: real time      1.0821
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5186: real time      1.5312

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2669723E-04  (-0.3260986E-04)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9767318 magnetization 

  free energy =  -0.180516715191E+04  energy without entropy=  -0.180516715191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8046: real time      0.8115
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.16715191 eV

  energy  without entropy=    -1805.16715191  energy(sigma->0) =    -1805.16715191
 
 d Force = 0.8424819E-01[ 0.579E-01, 0.111E+00]  d Energy = 0.8435096E-01-0.103E-03
 d Force = 0.2027867E+01[ 0.187E+01, 0.218E+01]  d Ewald  = 0.2028256E+01-0.389E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: 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     3.634704    0.740482
  FORCE total and by dimension   12.825517    3.404872
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.167152  see above
  kinetic energy EKIN   =         7.059139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  182.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108012 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.2580: real time      1.0462
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135866.89 KBytes
  max/ min on nodes  :       6991.64       4320.08

    ORTHCH:  cpu time      0.2868: real time      0.2891
     LOOP+:  cpu time     12.1862: real time     13.0768


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.9314: real time      3.9642
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0940: real time      4.1284

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7237145E-01  (-0.1385347E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -31.9743652 magnetization 

  free energy =  -0.180523949666E+04  energy without entropy=  -0.180523949666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2904: real time      0.2928
  RMM-DIIS:  cpu time      1.4583: real time      1.4716
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9837: real time      2.0013

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1651378E-02  (-0.1665884E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -31.9750882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5082
  0.5082

  free energy =  -0.180524114804E+04  energy without entropy=  -0.180524114804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2821: real time      0.2846
  RMM-DIIS:  cpu time      1.6471: real time      1.6621
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1622: real time      2.1816

 eigenvalue-minimisations  :  1667
 total energy-change (2. order) :-0.2508084E-03  (-0.2596819E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -31.9753752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775  0.6775

  free energy =  -0.180524139885E+04  energy without entropy=  -0.180524139885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0916
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2814: real time      0.2839
  RMM-DIIS:  cpu time      1.0796: real time      1.0895
    ORTHCH:  cpu time      0.0887: real time      0.0893
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5590: real time      1.5758

 eigenvalue-minimisations  :  1029
 total energy-change (2. order) :-0.2674806E-04  (-0.3369098E-04)
 number of electron    1199.9999929 magnetization 
 augmentation part      -31.9753752 magnetization 

  free energy =  -0.180524142560E+04  energy without entropy=  -0.180524142560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1135: real time      0.1141
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      0.8711: real time      0.8783
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0756: real time      0.0760
    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  =     -1805.24142560 eV

  energy  without entropy=    -1805.24142560  energy(sigma->0) =    -1805.24142560
 
 d Force = 0.7413429E-01[ 0.471E-01, 0.101E+00]  d Energy = 0.7427369E-01-0.139E-03
 d Force = 0.1948686E+01[ 0.179E+01, 0.211E+01]  d Ewald  = 0.1949078E+01-0.392E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.648709    0.735996
  FORCE total and by dimension   12.747829    3.402806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.241426  see above
  kinetic energy EKIN   =         7.133247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  184.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108178 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2554: real time      0.2968
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135875.52 KBytes
  max/ min on nodes  :       6992.88       4320.37

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     11.7109: real time     11.8601


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7257: real time      3.7581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8882: real time      3.9222

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6069241E-01  (-0.1501401E-02)
 number of electron    1199.9999932 magnetization 
 augmentation part      -31.9729212 magnetization 

  free energy =  -0.180530209126E+04  energy without entropy=  -0.180530209126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2920: real time      0.2944
  RMM-DIIS:  cpu time      1.4748: real time      1.4876
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0012: real time      2.0181

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1754778E-02  (-0.1784888E-02)
 number of electron    1199.9999932 magnetization 
 augmentation part      -31.9737782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6005
  0.6005

  free energy =  -0.180530384604E+04  energy without entropy=  -0.180530384604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2847: real time      0.2869
  RMM-DIIS:  cpu time      1.7512: real time      1.7708
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2694: real time      2.2930

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.3257740E-03  (-0.3342485E-03)
 number of electron    1199.9999932 magnetization 
 augmentation part      -31.9741868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  0.7772  0.7772

  free energy =  -0.180530417181E+04  energy without entropy=  -0.180530417181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0693
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.8887: real time      0.8932
  RMM-DIIS:  cpu time      1.3521: real time      1.3622
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.3991: real time      2.4164

 eigenvalue-minimisations  :  1041
 total energy-change (2. order) :-0.2657820E-04  (-0.3461986E-04)
 number of electron    1199.9999932 magnetization 
 augmentation part      -31.9741868 magnetization 

  free energy =  -0.180530419839E+04  energy without entropy=  -0.180530419839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8053: real time      0.8111
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1805.30419839 eV

  energy  without entropy=    -1805.30419839  energy(sigma->0) =    -1805.30419839
 
 d Force = 0.6261123E-01[ 0.351E-01, 0.901E-01]  d Energy = 0.6277279E-01-0.162E-03
 d Force = 0.1856383E+01[ 0.170E+01, 0.202E+01]  d Ewald  = 0.1856757E+01-0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.663227    0.734298
  FORCE total and by dimension   12.718420    3.399221
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.304198  see above
  kinetic energy EKIN   =         7.195884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  186.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108314 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2639: real time      0.2726
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135882.95 KBytes
  max/ min on nodes  :       6993.89       4320.17

    ORTHCH:  cpu time      0.2881: real time      0.2902
     LOOP+:  cpu time     12.3541: real time     12.4701


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0680
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.8660: real time      3.8985
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0290: real time      4.0629

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.4891798E-01  (-0.1800597E-02)
 number of electron    1199.9999932 magnetization 
 augmentation part      -31.9720624 magnetization 

  free energy =  -0.180535308979E+04  energy without entropy=  -0.180535308979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4676: real time      1.4831
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9932: real time      2.0129

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1716223E-02  (-0.1762837E-02)
 number of electron    1199.9999932 magnetization 
 augmentation part      -31.9727586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170

  free energy =  -0.180535480601E+04  energy without entropy=  -0.180535480601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0693
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.6675: real time      1.6827
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1869: real time      2.2063

 eigenvalue-minimisations  :  1669
 total energy-change (2. order) :-0.2682142E-03  (-0.2742713E-03)
 number of electron    1199.9999932 magnetization 
 augmentation part      -31.9730216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  0.8236  0.8236

  free energy =  -0.180535507423E+04  energy without entropy=  -0.180535507423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1028
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.1162: real time      1.1255
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5922: real time      1.6054

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2919394E-04  (-0.3580301E-04)
 number of electron    1199.9999932 magnetization 
 augmentation part      -31.9730216 magnetization 

  free energy =  -0.180535510342E+04  energy without entropy=  -0.180535510342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8036: real time      0.8095
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0621: real time      0.0623
    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  =     -1805.35510342 eV

  energy  without entropy=    -1805.35510342  energy(sigma->0) =    -1805.35510342
 
 d Force = 0.5079287E-01[ 0.233E-01, 0.783E-01]  d Energy = 0.5090503E-01-0.112E-03
 d Force = 0.1755158E+01[ 0.160E+01, 0.192E+01]  d Ewald  = 0.1755503E+01-0.345E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.676056    0.735086
  FORCE total and by dimension   12.732058    3.392867
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.355103  see above
  kinetic energy EKIN   =         7.246752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  187.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108351 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.2551: real time      0.2916
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135879.52 KBytes
  max/ min on nodes  :       6996.73       4319.50

    ORTHCH:  cpu time      0.2849: real time      0.2870
     LOOP+:  cpu time     11.5846: real time     11.7216


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8196: real time      3.8540
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9827: real time      4.0187

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.3773927E-01  (-0.1837706E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9717233 magnetization 

  free energy =  -0.180539281350E+04  energy without entropy=  -0.180539281350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0698
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2914: real time      0.2937
  RMM-DIIS:  cpu time      1.4757: real time      1.4883
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0029: real time      2.0195

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1621792E-02  (-0.1646799E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9720777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  0.6786

  free energy =  -0.180539443529E+04  energy without entropy=  -0.180539443529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0949
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.6116: real time      1.6256
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1574: real time      2.1757

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2264654E-03  (-0.2346505E-03)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9721134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313  0.6313

  free energy =  -0.180539466175E+04  energy without entropy=  -0.180539466175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.1075: real time      1.1175
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5479: real time      1.5614

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2862333E-04  (-0.3325999E-04)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9721134 magnetization 

  free energy =  -0.180539469038E+04  energy without entropy=  -0.180539469038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8057: real time      0.8114
    FORCOR:  cpu time      0.1230: real time      0.1235
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1805.39469038 eV

  energy  without entropy=    -1805.39469038  energy(sigma->0) =    -1805.39469038
 
 d Force = 0.3955387E-01[ 0.120E-01, 0.671E-01]  d Energy = 0.3958695E-01-0.331E-04
 d Force = 0.1649762E+01[ 0.149E+01, 0.181E+01]  d Ewald  = 0.1650066E+01-0.304E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.692231    0.738251
  FORCE total and by dimension   12.786886    3.386906
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.394690  see above
  kinetic energy EKIN   =         7.286425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  188.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108266 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.2680: real time      0.3086
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135880.27 KBytes
  max/ min on nodes  :       6997.68       4318.05

    ORTHCH:  cpu time      0.2881: real time      0.2902
     LOOP+:  cpu time     11.4916: real time     11.6308


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7128: real time      3.7429
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1118: real time      0.1123
    MIXING:  cpu time      0.0133: real time      0.0134
    --------------------------------------------
      LOOP:  cpu time      3.9237: real time      3.9554

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2753714E-01  (-0.1359720E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -31.9711494 magnetization 

  free energy =  -0.180542219889E+04  energy without entropy=  -0.180542219889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0907
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.3319: real time      0.3342
  RMM-DIIS:  cpu time      1.4672: real time      1.4797
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0576: real time      2.0744

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1745405E-02  (-0.1757650E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -31.9713371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4706
  0.4706

  free energy =  -0.180542394429E+04  energy without entropy=  -0.180542394429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.6915: real time      1.7059
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2073: real time      2.2258

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.3746238E-03  (-0.3841342E-03)
 number of electron    1199.9999934 magnetization 
 augmentation part      -31.9713716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4637
  0.4637  0.4637

  free energy =  -0.180542431892E+04  energy without entropy=  -0.180542431892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2841: real time      0.2864
  RMM-DIIS:  cpu time      1.0713: real time      1.0810
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5115: real time      1.5255

 eigenvalue-minimisations  :  1035
 total energy-change (2. order) :-0.2982078E-04  (-0.3498660E-04)
 number of electron    1199.9999934 magnetization 
 augmentation part      -31.9713716 magnetization 

  free energy =  -0.180542434874E+04  energy without entropy=  -0.180542434874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0759
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8013: real time      0.8073
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1805.42434874 eV

  energy  without entropy=    -1805.42434874  energy(sigma->0) =    -1805.42434874
 
 d Force = 0.2947878E-01[ 0.217E-02, 0.568E-01]  d Energy = 0.2965836E-01-0.180E-03
 d Force = 0.1545128E+01[ 0.139E+01, 0.170E+01]  d Ewald  = 0.1545392E+01-0.265E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.706108    0.742777
  FORCE total and by dimension   12.865281    3.378427
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.424349  see above
  kinetic energy EKIN   =         7.316049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  189.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108300 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.2566: real time      0.2937
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135873.48 KBytes
  max/ min on nodes  :       6997.11       4316.93

    ORTHCH:  cpu time      0.2846: real time      0.2870
     LOOP+:  cpu time     11.4833: real time     11.6160


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      4.0398: real time      4.0736
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.2064: real time      4.2417

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1939336E-01  (-0.2081378E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9705418 magnetization 

  free energy =  -0.180544371227E+04  energy without entropy=  -0.180544371227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2907: real time      0.2930
  RMM-DIIS:  cpu time      1.4677: real time      1.4799
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9940: real time      2.0103

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1641859E-02  (-0.1664448E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9707566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3427
  0.3427

  free energy =  -0.180544535413E+04  energy without entropy=  -0.180544535413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2838: real time      0.2860
  RMM-DIIS:  cpu time      1.6704: real time      1.6845
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1884: real time      2.2065

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2990002E-03  (-0.3036997E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9708307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397  0.6397

  free energy =  -0.180544565313E+04  energy without entropy=  -0.180544565313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.1011: real time      1.1108
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5409: real time      1.5541

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.2368227E-04  (-0.3635346E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9708307 magnetization 

  free energy =  -0.180544567682E+04  energy without entropy=  -0.180544567682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8561: real time      0.8619
    FORCOR:  cpu time      0.1604: real time      0.1629
    FORHAR:  cpu time      0.0605: real time      0.0614
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.44567682 eV

  energy  without entropy=    -1805.44567682  energy(sigma->0) =    -1805.44567682
 
 d Force = 0.2113193E-01[-0.583E-02, 0.481E-01]  d Energy = 0.2132808E-01-0.196E-03
 d Force = 0.1445739E+01[ 0.129E+01, 0.160E+01]  d Ewald  = 0.1445964E+01-0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.718102    0.748051
  FORCE total and by dimension   12.956620    3.366872
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.445677  see above
  kinetic energy EKIN   =         7.337337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  189.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108340 eV

  maximum distance moved by ions :      0.27E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   184.268
 mean temperature <T/S>/<1/S>  :   184.268

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.3293: real time      0.3713
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135870.98 KBytes
  max/ min on nodes  :       6996.75       4315.86

    ORTHCH:  cpu time      0.2841: real time      0.2863
     LOOP+:  cpu time     11.9026: real time     12.0451


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.7935: real time      3.8245
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0764: real time      0.0769
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9587: real time      3.9912

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1288467E-01  (-0.1955750E-02)
 number of electron    1199.9999921 magnetization 
 augmentation part      -31.9703246 magnetization 

  free energy =  -0.180545853781E+04  energy without entropy=  -0.180545853781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2918: real time      0.2941
  RMM-DIIS:  cpu time      1.4768: real time      1.4892
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0024: real time      2.0189

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1583892E-02  (-0.1663442E-02)
 number of electron    1199.9999921 magnetization 
 augmentation part      -31.9704178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  0.5744

  free energy =  -0.180546012170E+04  energy without entropy=  -0.180546012170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2841: real time      0.2864
  RMM-DIIS:  cpu time      1.6723: real time      1.6871
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1122: real time      0.1128
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2268: real time      2.2458

 eigenvalue-minimisations  :  1697
 total energy-change (2. order) :-0.2976009E-03  (-0.2999380E-03)
 number of electron    1199.9999921 magnetization 
 augmentation part      -31.9703519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9069
  0.9069  0.9069

  free energy =  -0.180546041930E+04  energy without entropy=  -0.180546041930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3162: real time      0.3194
  RMM-DIIS:  cpu time      1.1219: real time      1.1314
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5953: real time      1.6094

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) :-0.2650482E-04  (-0.4018658E-04)
 number of electron    1199.9999921 magnetization 
 augmentation part      -31.9703519 magnetization 

  free energy =  -0.180546044580E+04  energy without entropy=  -0.180546044580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8796: real time      0.8857
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1805.46044580 eV

  energy  without entropy=    -1805.46044580  energy(sigma->0) =    -1805.46044580
 
 d Force = 0.1474123E-01[-0.119E-01, 0.413E-01]  d Energy = 0.1476899E-01-0.278E-04
 d Force = 0.1355775E+01[ 0.120E+01, 0.151E+01]  d Ewald  = 0.1355963E+01-0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.724246    0.753601
  FORCE total and by dimension   13.052744    3.349672
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.460446  see above
  kinetic energy EKIN   =         7.352236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  190.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108210 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.2556: real time      0.2662
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135868.27 KBytes
  max/ min on nodes  :       6996.67       4314.84

    ORTHCH:  cpu time      0.2845: real time      0.2867
     LOOP+:  cpu time     11.6561: real time     11.7646


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0664
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.8332: real time      3.8649
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9983: real time      4.0315

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.8502882E-02  (-0.1582914E-02)
 number of electron    1199.9999921 magnetization 
 augmentation part      -31.9702407 magnetization 

  free energy =  -0.180546892218E+04  energy without entropy=  -0.180546892218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2920: real time      0.2944
  RMM-DIIS:  cpu time      1.4687: real time      1.4809
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9933: real time      2.0097

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1405796E-02  (-0.1457828E-02)
 number of electron    1199.9999921 magnetization 
 augmentation part      -31.9701552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  0.8046

  free energy =  -0.180547032798E+04  energy without entropy=  -0.180547032798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.6240: real time      1.6381
    ORTHCH:  cpu time      0.1037: real time      0.1043
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0759: real time      0.0771
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1746: real time      2.1937

 eigenvalue-minimisations  :  1641
 total energy-change (2. order) :-0.2229258E-03  (-0.2292886E-03)
 number of electron    1199.9999921 magnetization 
 augmentation part      -31.9700981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8791
  0.8791  0.8791

  free energy =  -0.180547055090E+04  energy without entropy=  -0.180547055090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2861: real time      0.2883
  RMM-DIIS:  cpu time      1.1137: real time      1.1243
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5566: real time      1.5707

 eigenvalue-minimisations  :  1037
 total energy-change (2. order) :-0.2602311E-04  (-0.3436557E-04)
 number of electron    1199.9999921 magnetization 
 augmentation part      -31.9700981 magnetization 

  free energy =  -0.180547057693E+04  energy without entropy=  -0.180547057693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0746
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8029: real time      0.8086
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0616: real time      0.0619
    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  =     -1805.47057693 eV

  energy  without entropy=    -1805.47057693  energy(sigma->0) =    -1805.47057693
 
 d Force = 0.1015471E-01[-0.163E-01, 0.366E-01]  d Energy = 0.1013112E-01 0.236E-04
 d Force = 0.1278948E+01[ 0.113E+01, 0.143E+01]  d Ewald  = 0.1279108E+01-0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.726752    0.759379
  FORCE total and by dimension   13.152823    3.330341
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.470577  see above
  kinetic energy EKIN   =         7.362553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  190.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108024 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.002
    WAVPRE:  cpu time      0.2555: real time      0.3016
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135869.79 KBytes
  max/ min on nodes  :       6994.85       4312.52

    ORTHCH:  cpu time      0.2881: real time      0.2903
     LOOP+:  cpu time     11.5417: real time     11.6844


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8097: real time      3.8403
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0767: real time      0.0771
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9776: real time      4.0096

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.5811273E-02  (-0.1355557E-02)
 number of electron    1199.9999924 magnetization 
 augmentation part      -31.9698247 magnetization 

  free energy =  -0.180547636218E+04  energy without entropy=  -0.180547636218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2912: real time      0.2935
  RMM-DIIS:  cpu time      1.4683: real time      1.4805
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.0939: real time      0.0945
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0196: real time      2.0360

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1284463E-02  (-0.1309132E-02)
 number of electron    1199.9999924 magnetization 
 augmentation part      -31.9698576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  0.8236

  free energy =  -0.180547764664E+04  energy without entropy=  -0.180547764664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.3569: real time      0.3595
  RMM-DIIS:  cpu time      1.6794: real time      1.6936
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0757: real time      0.0775
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2721: real time      2.2920

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.2662315E-03  (-0.2702758E-03)
 number of electron    1199.9999924 magnetization 
 augmentation part      -31.9699266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390  0.6390

  free energy =  -0.180547791287E+04  energy without entropy=  -0.180547791287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1122
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2895: real time      0.2919
  RMM-DIIS:  cpu time      1.0574: real time      1.0673
    ORTHCH:  cpu time      0.0972: real time      0.0978
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.5782: real time      1.5919

 eigenvalue-minimisations  :  1014
 total energy-change (2. order) :-0.2588859E-04  (-0.2934583E-04)
 number of electron    1199.9999924 magnetization 
 augmentation part      -31.9699266 magnetization 

  free energy =  -0.180547793876E+04  energy without entropy=  -0.180547793876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1009: real time      0.1015
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8013: real time      0.8074
    FORCOR:  cpu time      0.1226: real time      0.1232
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1805.47793876 eV

  energy  without entropy=    -1805.47793876  energy(sigma->0) =    -1805.47793876
 
 d Force = 0.7223521E-02[-0.190E-01, 0.335E-01]  d Energy = 0.7361833E-02-0.138E-03
 d Force = 0.1218333E+01[ 0.107E+01, 0.136E+01]  d Ewald  = 0.1218465E+01-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.721540    0.765532
  FORCE total and by dimension   13.259403    3.304703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.477939  see above
  kinetic energy EKIN   =         7.369948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  190.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107991 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.2540: real time      0.2901
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135864.73 KBytes
  max/ min on nodes  :       6995.87       4310.65

    ORTHCH:  cpu time      0.2890: real time      0.2911
     LOOP+:  cpu time     11.6561: real time     11.7892


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0680
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.7174: real time      3.7484
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0792: real time      0.0797
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8869: real time      3.9196

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4688598E-02  (-0.2318511E-02)
 number of electron    1199.9999926 magnetization 
 augmentation part      -31.9701205 magnetization 

  free energy =  -0.180548260147E+04  energy without entropy=  -0.180548260147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0696
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2896: real time      0.2928
  RMM-DIIS:  cpu time      1.5623: real time      1.5750
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0870: real time      2.1082

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1302137E-02  (-0.1332848E-02)
 number of electron    1199.9999926 magnetization 
 augmentation part      -31.9698799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5254
  0.5254

  free energy =  -0.180548390361E+04  energy without entropy=  -0.180548390361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.6329: real time      1.6470
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1534: real time      2.1716

 eigenvalue-minimisations  :  1677
 total energy-change (2. order) :-0.2406034E-03  (-0.2475229E-03)
 number of electron    1199.9999926 magnetization 
 augmentation part      -31.9697872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5861
  0.5861  0.5861

  free energy =  -0.180548414421E+04  energy without entropy=  -0.180548414421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.0767: real time      1.0864
    ORTHCH:  cpu time      0.0715: real time      0.0726
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5188: real time      1.5328

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.2169955E-04  (-0.3230734E-04)
 number of electron    1199.9999926 magnetization 
 augmentation part      -31.9697872 magnetization 

  free energy =  -0.180548416591E+04  energy without entropy=  -0.180548416591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8048: real time      0.8106
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1805.48416591 eV

  energy  without entropy=    -1805.48416591  energy(sigma->0) =    -1805.48416591
 
 d Force = 0.6060344E-02[-0.200E-01, 0.321E-01]  d Energy = 0.6227149E-02-0.167E-03
 d Force = 0.1176896E+01[ 0.104E+01, 0.132E+01]  d Ewald  = 0.1177002E+01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.126038    0.772149
  FORCE total and by dimension   13.374018    3.307158
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.484166  see above
  kinetic energy EKIN   =         7.376193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  190.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107973 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.2551: real time      0.2927
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135869.09 KBytes
  max/ min on nodes  :       6996.51       4310.78

    ORTHCH:  cpu time      0.2895: real time      0.2916
     LOOP+:  cpu time     11.4372: real time     11.5748


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0659
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6285: real time      3.6579
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.7919: real time      3.8228

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.5735907E-02  (-0.2103952E-02)
 number of electron    1199.9999933 magnetization 
 augmentation part      -31.9701936 magnetization 

  free energy =  -0.180548988012E+04  energy without entropy=  -0.180548988012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3647: real time      0.3699
  RMM-DIIS:  cpu time      1.4736: real time      1.4860
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0739: real time      2.0932

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1267713E-02  (-0.1294848E-02)
 number of electron    1199.9999933 magnetization 
 augmentation part      -31.9699583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2956
  0.2956

  free energy =  -0.180549114783E+04  energy without entropy=  -0.180549114783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.6511: real time      1.6653
    ORTHCH:  cpu time      0.0722: real time      0.0727
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1689: real time      2.1872

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.2621208E-03  (-0.2621402E-03)
 number of electron    1199.9999933 magnetization 
 augmentation part      -31.9698167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.6694  0.6694

  free energy =  -0.180549140995E+04  energy without entropy=  -0.180549140995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.1075: real time      1.1172
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5465: real time      1.5599

 eigenvalue-minimisations  :  1059
 total energy-change (2. order) :-0.1769410E-04  (-0.3472522E-04)
 number of electron    1199.9999933 magnetization 
 augmentation part      -31.9698167 magnetization 

  free energy =  -0.180549142764E+04  energy without entropy=  -0.180549142764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8051: real time      0.8111
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1805.49142764 eV

  energy  without entropy=    -1805.49142764  energy(sigma->0) =    -1805.49142764
 
 d Force = 0.7142228E-02[-0.183E-01, 0.326E-01]  d Energy = 0.7261735E-02-0.120E-03
 d Force = 0.1157099E+01[ 0.102E+01, 0.129E+01]  d Ewald  = 0.1157181E+01-0.816E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.549267    0.779356
  FORCE total and by dimension   13.498839    3.660460
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.491428  see above
  kinetic energy EKIN   =         7.383538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  191.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107890 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.2510: real time      0.2899
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135869.39 KBytes
  max/ min on nodes  :       6997.13       4311.57

    ORTHCH:  cpu time      0.2873: real time      0.2896
     LOOP+:  cpu time     11.3630: real time     11.4979


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8919: real time      3.9247
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.0584: real time      4.0928

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9647322E-02  (-0.1653949E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -31.9706540 magnetization 

  free energy =  -0.180550105727E+04  energy without entropy=  -0.180550105727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1231: real time      0.1247
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2921: real time      0.2946
  RMM-DIIS:  cpu time      1.4615: real time      1.4738
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0444: real time      2.0619

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1123757E-02  (-0.1214162E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -31.9700773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4529
  0.4529

  free energy =  -0.180550218103E+04  energy without entropy=  -0.180550218103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7017: real time      1.7160
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2189: real time      2.2375

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.2513543E-03  (-0.2587653E-03)
 number of electron    1199.9999934 magnetization 
 augmentation part      -31.9698192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0139
  1.0139  1.0139

  free energy =  -0.180550243238E+04  energy without entropy=  -0.180550243238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.1679: real time      1.1788
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6053: real time      1.6199

 eigenvalue-minimisations  :  1108
 total energy-change (2. order) :-0.9838950E-05  (-0.4050507E-04)
 number of electron    1199.9999934 magnetization 
 augmentation part      -31.9698192 magnetization 

  free energy =  -0.180550244222E+04  energy without entropy=  -0.180550244222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8007: real time      0.8066
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1805.50244222 eV

  energy  without entropy=    -1805.50244222  energy(sigma->0) =    -1805.50244222
 
 d Force = 0.1099135E-01[-0.139E-01, 0.359E-01]  d Energy = 0.1101458E-01-0.232E-04
 d Force = 0.1160904E+01[ 0.103E+01, 0.129E+01]  d Ewald  = 0.1160965E+01-0.608E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.924595    0.787154
  FORCE total and by dimension   13.633907    3.964310
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.502442  see above
  kinetic energy EKIN   =         7.394751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  191.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107691 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.002
    WAVPRE:  cpu time      0.2607: real time      0.2978
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135859.02 KBytes
  max/ min on nodes  :       6997.11       4310.88

    ORTHCH:  cpu time      0.2913: real time      0.2934
     LOOP+:  cpu time     11.7197: real time     11.8563


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0989
    SETDIJ:  cpu time      0.0337: real time      0.0338
     EDDAV:  cpu time      3.8714: real time      3.9031
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0806: real time      4.1140

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1648368E-01  (-0.1645002E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9706427 magnetization 

  free energy =  -0.180551891606E+04  energy without entropy=  -0.180551891606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2918: real time      0.2940
  RMM-DIIS:  cpu time      1.4578: real time      1.4705
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9859: real time      2.0026

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1119737E-02  (-0.1278505E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9699981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  0.8163

  free energy =  -0.180552003580E+04  energy without entropy=  -0.180552003580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.6873: real time      1.7019
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2049: real time      2.2236

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2696989E-03  (-0.2756284E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9698802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9937
  0.9937  0.9937

  free energy =  -0.180552030550E+04  energy without entropy=  -0.180552030550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0660
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2843: real time      0.2868
  RMM-DIIS:  cpu time      1.1254: real time      1.1357
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5663: real time      1.5804

 eigenvalue-minimisations  :  1082
 total energy-change (2. order) :-0.1572465E-04  (-0.3781386E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -31.9698802 magnetization 

  free energy =  -0.180552032122E+04  energy without entropy=  -0.180552032122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1085: real time      0.1091
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8492: real time      0.8585
    FORCOR:  cpu time      0.1365: real time      0.1372
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.52032122 eV

  energy  without entropy=    -1805.52032122  energy(sigma->0) =    -1805.52032122
 
 d Force = 0.1788721E-01[-0.632E-02, 0.421E-01]  d Energy = 0.1787900E-01 0.821E-05
 d Force = 0.1188896E+01[ 0.107E+01, 0.131E+01]  d Ewald  = 0.1188946E+01-0.497E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: 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     5.240008    0.795112
  FORCE total and by dimension   13.771739    4.215724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.520321  see above
  kinetic energy EKIN   =         7.412874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  191.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107448 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
    WAVPRE:  cpu time      0.2549: real time      0.2939
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135867.59 KBytes
  max/ min on nodes  :       6998.59       4311.65

    ORTHCH:  cpu time      0.2890: real time      0.2914
     LOOP+:  cpu time     11.7167: real time     11.8579


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0689
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7042: real time      3.7363
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8683: real time      3.9022

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2702595E-01  (-0.1537211E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9701159 magnetization 

  free energy =  -0.180554733145E+04  energy without entropy=  -0.180554733145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0911
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2937: real time      0.2959
  RMM-DIIS:  cpu time      1.4631: real time      1.4755
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0153: real time      2.0318

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9623905E-03  (-0.9971323E-03)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9700803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9988
  0.9988

  free energy =  -0.180554829384E+04  energy without entropy=  -0.180554829384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.6569: real time      1.6709
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1730: real time      2.1910

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.2105287E-03  (-0.2114927E-03)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9700244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0131
  1.0131  1.0131

  free energy =  -0.180554850437E+04  energy without entropy=  -0.180554850437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.0633: real time      1.0757
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5050: real time      1.5211

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2518838E-04  (-0.2860954E-04)
 number of electron    1199.9999931 magnetization 
 augmentation part      -31.9700244 magnetization 

  free energy =  -0.180554852956E+04  energy without entropy=  -0.180554852956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8015: real time      0.8075
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1805.54852956 eV

  energy  without entropy=    -1805.54852956  energy(sigma->0) =    -1805.54852956
 
 d Force = 0.2816714E-01[ 0.479E-02, 0.515E-01]  d Energy = 0.2820833E-01-0.412E-04
 d Force = 0.1239966E+01[ 0.112E+01, 0.136E+01]  d Ewald  = 0.1240004E+01-0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     5.476467    0.802692
  FORCE total and by dimension   13.903033    4.405174
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.548530  see above
  kinetic energy EKIN   =         7.441268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  192.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107262 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
    WAVPRE:  cpu time      0.6316: real time      0.6867
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135872.62 KBytes
  max/ min on nodes  :       7001.48       4311.95

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     11.7213: real time     11.8760


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7063: real time      3.7369
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8703: real time      3.9025

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4075089E-01  (-0.1659337E-02)
 number of electron    1199.9999936 magnetization 
 augmentation part      -31.9703020 magnetization 

  free energy =  -0.180558925526E+04  energy without entropy=  -0.180558925526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.1004
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3662: real time      0.3709
  RMM-DIIS:  cpu time      1.4914: real time      1.5042
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0014: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1242: real time      2.1441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9251121E-03  (-0.9805713E-03)
 number of electron    1199.9999936 magnetization 
 augmentation part      -31.9699269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  0.6986

  free energy =  -0.180559018037E+04  energy without entropy=  -0.180559018037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0718
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.4039: real time      0.4066
  RMM-DIIS:  cpu time      1.6797: real time      1.6948
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3196: real time      2.3433

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.1954982E-03  (-0.2009295E-03)
 number of electron    1199.9999936 magnetization 
 augmentation part      -31.9698327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  0.7095  0.7095

  free energy =  -0.180559037587E+04  energy without entropy=  -0.180559037587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2836: real time      0.2859
  RMM-DIIS:  cpu time      1.0395: real time      1.0491
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4797: real time      1.4929

 eigenvalue-minimisations  :   997
 total energy-change (2. order) :-0.1347827E-04  (-0.2532939E-04)
 number of electron    1199.9999936 magnetization 
 augmentation part      -31.9698327 magnetization 

  free energy =  -0.180559038935E+04  energy without entropy=  -0.180559038935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0528: real time      0.0537
    FORNL :  cpu time      0.8739: real time      0.8857
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.59038935 eV

  energy  without entropy=    -1805.59038935  energy(sigma->0) =    -1805.59038935
 
 d Force = 0.4185098E-01[ 0.192E-01, 0.645E-01]  d Energy = 0.4185979E-01-0.881E-05
 d Force = 0.1311427E+01[ 0.120E+01, 0.142E+01]  d Ewald  = 0.1311467E+01-0.394E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: 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     5.623805    0.809019
  FORCE total and by dimension   14.012620    4.528889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.590389  see above
  kinetic energy EKIN   =         7.483317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  193.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107072 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
    WAVPRE:  cpu time      0.2613: real time      0.2708
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135869.54 KBytes
  max/ min on nodes  :       7003.21       4310.39

    ORTHCH:  cpu time      0.2863: real time      0.2885
     LOOP+:  cpu time     11.6630: real time     11.7834


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6738: real time      3.7057
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0756
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8384: real time      3.8719

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5754172E-01  (-0.1338418E-02)
 number of electron    1199.9999938 magnetization 
 augmentation part      -31.9699134 magnetization 

  free energy =  -0.180564791759E+04  energy without entropy=  -0.180564791759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3285: real time      0.3311
  RMM-DIIS:  cpu time      1.5045: real time      1.5185
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0672: real time      2.0855

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7765691E-03  (-0.7968500E-03)
 number of electron    1199.9999938 magnetization 
 augmentation part      -31.9697192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4813
  0.4813

  free energy =  -0.180564869416E+04  energy without entropy=  -0.180564869416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.6245: real time      1.6388
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1418: real time      2.1603

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.1797419E-03  (-0.1805753E-03)
 number of electron    1199.9999938 magnetization 
 augmentation part      -31.9695952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8456
  0.8456  0.8456

  free energy =  -0.180564887391E+04  energy without entropy=  -0.180564887391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2800: real time      0.2833
  RMM-DIIS:  cpu time      1.0276: real time      1.0422
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4661: real time      1.4854

 eigenvalue-minimisations  :   979
 total energy-change (2. order) :-0.1451244E-04  (-0.2283091E-04)
 number of electron    1199.9999938 magnetization 
 augmentation part      -31.9695952 magnetization 

  free energy =  -0.180564888842E+04  energy without entropy=  -0.180564888842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8035: real time      0.8093
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.64888842 eV

  energy  without entropy=    -1805.64888842  energy(sigma->0) =    -1805.64888842
 
 d Force = 0.5853004E-01[ 0.366E-01, 0.805E-01]  d Energy = 0.5849907E-01 0.310E-04
 d Force = 0.1398535E+01[ 0.129E+01, 0.151E+01]  d Ewald  = 0.1398580E+01-0.452E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.673118    0.813316
  FORCE total and by dimension   14.087047    4.583805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.648888  see above
  kinetic energy EKIN   =         7.541991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  195.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106897 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   191.774
 mean temperature <T/S>/<1/S>  :   191.774

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.002
    WAVPRE:  cpu time      0.2669: real time      0.3065
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135875.22 KBytes
  max/ min on nodes  :       7004.48       4309.65

    ORTHCH:  cpu time      0.2884: real time      0.2906
     LOOP+:  cpu time     11.3107: real time     11.4546


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9765: real time      4.0086
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0775: real time      0.0779
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1432: real time      4.1770

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7662302E-01  (-0.1352122E-02)
 number of electron    1199.9999943 magnetization 
 augmentation part      -31.9695628 magnetization 

  free energy =  -0.180572549693E+04  energy without entropy=  -0.180572549693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2906: real time      0.2929
  RMM-DIIS:  cpu time      1.4690: real time      1.4819
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9925: real time      2.0096

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7558422E-03  (-0.8881804E-03)
 number of electron    1199.9999943 magnetization 
 augmentation part      -31.9690795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  0.7937

  free energy =  -0.180572625277E+04  energy without entropy=  -0.180572625277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1051
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.6554: real time      1.6693
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2087: real time      2.2277

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1948635E-03  (-0.1975475E-03)
 number of electron    1199.9999943 magnetization 
 augmentation part      -31.9689880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9944
  0.9944  0.9944

  free energy =  -0.180572644763E+04  energy without entropy=  -0.180572644763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2949: real time      0.2972
  RMM-DIIS:  cpu time      1.0774: real time      1.0865
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5297: real time      1.5423

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.8236420E-05  (-0.2669120E-04)
 number of electron    1199.9999943 magnetization 
 augmentation part      -31.9689880 magnetization 

  free energy =  -0.180572645587E+04  energy without entropy=  -0.180572645587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8046: real time      0.8104
    FORCOR:  cpu time      0.1622: real time      0.1637
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1805.72645587 eV

  energy  without entropy=    -1805.72645587  energy(sigma->0) =    -1805.72645587
 
 d Force = 0.7756051E-01[ 0.561E-01, 0.990E-01]  d Energy = 0.7756745E-01-0.694E-05
 d Force = 0.1494824E+01[ 0.139E+01, 0.160E+01]  d Ewald  = 0.1494875E+01-0.511E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     5.619761    0.814990
  FORCE total and by dimension   14.116047    4.570262
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.726456  see above
  kinetic energy EKIN   =         7.619619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  197.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106836 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
    WAVPRE:  cpu time      0.2603: real time      0.2691
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135875.38 KBytes
  max/ min on nodes  :       7004.10       4309.99

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.7033: real time     11.8102


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7846: real time      3.8157
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9482: real time      3.9807

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9681983E-01  (-0.1107413E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -31.9683169 magnetization 

  free energy =  -0.180582326746E+04  energy without entropy=  -0.180582326746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2937: real time      0.2960
  RMM-DIIS:  cpu time      1.4734: real time      1.4857
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0005: real time      2.0179

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7722867E-03  (-0.7969970E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -31.9683683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7284
  0.7284

  free energy =  -0.180582403974E+04  energy without entropy=  -0.180582403974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2851
  RMM-DIIS:  cpu time      1.6305: real time      1.6444
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1461: real time      2.1642

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) :-0.1695434E-03  (-0.1713575E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -31.9683314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7208
  0.7208  0.7208

  free energy =  -0.180582420929E+04  energy without entropy=  -0.180582420929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2836: real time      0.2859
  RMM-DIIS:  cpu time      1.0416: real time      1.0509
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4821: real time      1.4950

 eigenvalue-minimisations  :   987
 total energy-change (2. order) :-0.1805930E-04  (-0.2307172E-04)
 number of electron    1199.9999951 magnetization 
 augmentation part      -31.9683314 magnetization 

  free energy =  -0.180582422735E+04  energy without entropy=  -0.180582422735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0479: real time      0.0480
    FORNL :  cpu time      0.8017: real time      0.8075
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.82422735 eV

  energy  without entropy=    -1805.82422735  energy(sigma->0) =    -1805.82422735
 
 d Force = 0.9775466E-01[ 0.764E-01, 0.119E+00]  d Energy = 0.9777148E-01-0.168E-04
 d Force = 0.1592425E+01[ 0.148E+01, 0.170E+01]  d Ewald  = 0.1592500E+01-0.752E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: 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     5.468580    0.814014
  FORCE total and by dimension   14.099144    4.492155
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.824227  see above
  kinetic energy EKIN   =         7.717362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  199.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.106865 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
    WAVPRE:  cpu time      0.3030: real time      0.3390
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135876.96 KBytes
  max/ min on nodes  :       7004.34       4309.66

    ORTHCH:  cpu time      0.2856: real time      0.2878
     LOOP+:  cpu time     11.4057: real time     11.5366


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7866: real time      3.8191
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9507: real time      3.9849

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1165557E+00  (-0.1212100E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.9670487 magnetization 

  free energy =  -0.180594076502E+04  energy without entropy=  -0.180594076502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2913: real time      0.2937
  RMM-DIIS:  cpu time      1.4766: real time      1.4893
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0029: real time      2.0198

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8173293E-03  (-0.8349493E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.9672261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.180594158235E+04  energy without entropy=  -0.180594158235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0873
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.6879: real time      1.7025
    ORTHCH:  cpu time      0.0709: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2259: real time      2.2448

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.2237213E-03  (-0.2239721E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.9673764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5070
  0.5070  0.5070

  free energy =  -0.180594180607E+04  energy without entropy=  -0.180594180607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.0209: real time      1.0301
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4605: real time      1.4734

 eigenvalue-minimisations  :   982
 total energy-change (2. order) :-0.1807211E-04  (-0.2142209E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.9673764 magnetization 

  free energy =  -0.180594182414E+04  energy without entropy=  -0.180594182414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0756
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8004: real time      0.8065
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1805.94182414 eV

  energy  without entropy=    -1805.94182414  energy(sigma->0) =    -1805.94182414
 
 d Force = 0.1175546E+00[ 0.958E-01, 0.139E+00]  d Energy = 0.1175968E+00-0.422E-04
 d Force = 0.1683233E+01[ 0.157E+01, 0.180E+01]  d Ewald  = 0.1683326E+01-0.933E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     5.228014    0.810405
  FORCE total and by dimension   14.036620    4.355741
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.941824  see above
  kinetic energy EKIN   =         7.834824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  202.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107000 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.992
    WAVPRE:  cpu time      0.2567: real time      0.2897
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135875.52 KBytes
  max/ min on nodes  :       7003.23       4309.86

    ORTHCH:  cpu time      0.2874: real time      0.2897
     LOOP+:  cpu time     11.4264: real time     11.5587


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7873: real time      3.8196
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0770: real time      0.0774
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9544: real time      3.9883

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1346064E+00  (-0.1934995E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.9657224 magnetization 

  free energy =  -0.180607641244E+04  energy without entropy=  -0.180607641244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2913: real time      0.2937
  RMM-DIIS:  cpu time      1.4654: real time      1.4781
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9912: real time      2.0081

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9482634E-03  (-0.9693589E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.9659149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5022
  0.5022

  free energy =  -0.180607736070E+04  energy without entropy=  -0.180607736070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1205: real time      0.1214
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.6588: real time      1.6732
    ORTHCH:  cpu time      0.0883: real time      0.0888
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1090: real time      0.1096
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2849: real time      2.3038

 eigenvalue-minimisations  :  1661
 total energy-change (2. order) :-0.1937383E-03  (-0.1941998E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.9660329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6002
  0.6002  0.6002

  free energy =  -0.180607755444E+04  energy without entropy=  -0.180607755444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0930
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3265: real time      0.3289
  RMM-DIIS:  cpu time      1.0363: real time      1.0456
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5407: real time      1.5588

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.1834303E-04  (-0.2645892E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.9660329 magnetization 

  free energy =  -0.180607757278E+04  energy without entropy=  -0.180607757278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8041: real time      0.8099
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.07757278 eV

  energy  without entropy=    -1806.07757278  energy(sigma->0) =    -1806.07757278
 
 d Force = 0.1356526E+00[ 0.113E+00, 0.158E+00]  d Energy = 0.1357486E+00-0.961E-04
 d Force = 0.1759573E+01[ 0.164E+01, 0.188E+01]  d Ewald  = 0.1759683E+01-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.913093    0.804374
  FORCE total and by dimension   13.932174    4.166818
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.077573  see above
  kinetic energy EKIN   =         7.970314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  206.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107258 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.2573: real time      0.2735
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135881.52 KBytes
  max/ min on nodes  :       7001.92       4309.10

    ORTHCH:  cpu time      0.2892: real time      0.2913
     LOOP+:  cpu time     11.5610: real time     11.6798


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6900: real time      3.7208
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0763: real time      0.0769
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8549: real time      3.8874

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1497243E+00  (-0.1157475E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9640305 magnetization 

  free energy =  -0.180622727875E+04  energy without entropy=  -0.180622727875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2928: real time      0.2953
  RMM-DIIS:  cpu time      1.4650: real time      1.4775
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9936: real time      2.0104

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8368652E-03  (-0.8734953E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9644127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5828
  0.5828

  free energy =  -0.180622811562E+04  energy without entropy=  -0.180622811562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.3277: real time      0.3302
  RMM-DIIS:  cpu time      1.7852: real time      1.8003
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3471: real time      2.3664

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.2268260E-03  (-0.2287264E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9646350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  0.7829  0.7829

  free energy =  -0.180622834244E+04  energy without entropy=  -0.180622834244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.0099: real time      1.0189
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4516: real time      1.4643

 eigenvalue-minimisations  :   972
 total energy-change (2. order) :-0.1115592E-04  (-0.2286219E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9646350 magnetization 

  free energy =  -0.180622835360E+04  energy without entropy=  -0.180622835360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8046: real time      0.8107
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1806.22835360 eV

  energy  without entropy=    -1806.22835360  energy(sigma->0) =    -1806.22835360
 
 d Force = 0.1507563E+00[ 0.127E+00, 0.174E+00]  d Energy = 0.1507808E+00-0.245E-04
 d Force = 0.1815106E+01[ 0.169E+01, 0.194E+01]  d Ewald  = 0.1815236E+01-0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     4.543114    0.796906
  FORCE total and by dimension   13.802817    3.937050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.228354  see above
  kinetic energy EKIN   =         8.120859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  210.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107494 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.987
    WAVPRE:  cpu time      0.2534: real time      0.2877
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135883.45 KBytes
  max/ min on nodes  :       7001.13       4307.57

    ORTHCH:  cpu time      0.2867: real time      0.2889
     LOOP+:  cpu time     11.4319: real time     11.5624


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.8584: real time      3.8935
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0235: real time      4.0601

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1608843E+00  (-0.1726129E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9619533 magnetization 

  free energy =  -0.180638922679E+04  energy without entropy=  -0.180638922679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0689
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3513: real time      0.3537
  RMM-DIIS:  cpu time      1.4772: real time      1.4899
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0645: real time      2.0815

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1023970E-02  (-0.1082919E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9625119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560

  free energy =  -0.180639025076E+04  energy without entropy=  -0.180639025076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.6531: real time      1.6674
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1702: real time      2.1885

 eigenvalue-minimisations  :  1699
 total energy-change (2. order) :-0.2130020E-03  (-0.2138285E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9628201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  0.7641  0.7641

  free energy =  -0.180639046376E+04  energy without entropy=  -0.180639046376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0894
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2839: real time      0.2862
  RMM-DIIS:  cpu time      1.0544: real time      1.0637
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5165: real time      1.5304

 eigenvalue-minimisations  :  1013
 total energy-change (2. order) :-0.1378139E-04  (-0.2770690E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9628201 magnetization 

  free energy =  -0.180639047755E+04  energy without entropy=  -0.180639047755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8084: real time      0.8141
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1806.39047755 eV

  energy  without entropy=    -1806.39047755  energy(sigma->0) =    -1806.39047755
 
 d Force = 0.1620007E+00[ 0.138E+00, 0.186E+00]  d Energy = 0.1621239E+00-0.123E-03
 d Force = 0.1845181E+01[ 0.171E+01, 0.198E+01]  d Ewald  = 0.1845315E+01-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.142130    0.788851
  FORCE total and by dimension   13.663294    3.673955
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.390478  see above
  kinetic energy EKIN   =         8.282627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.107850 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.2571: real time      0.2671
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135894.72 KBytes
  max/ min on nodes  :       7001.20       4308.61

    ORTHCH:  cpu time      0.2892: real time      0.2915
     LOOP+:  cpu time     11.5710: real time     11.6812


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9892: real time      4.0210
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.1560: real time      4.1893

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1679661E+00  (-0.1255603E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9602889 magnetization 

  free energy =  -0.180655842990E+04  energy without entropy=  -0.180655842990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2894: real time      0.2917
  RMM-DIIS:  cpu time      1.4776: real time      1.4905
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0022: real time      2.0190

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9444252E-03  (-0.9569884E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9608396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  0.5842

  free energy =  -0.180655937432E+04  energy without entropy=  -0.180655937432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0686
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.6680: real time      1.6824
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1847: real time      2.2044

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1972230E-03  (-0.1990448E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9610638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5460
  0.5460  0.5460

  free energy =  -0.180655957155E+04  energy without entropy=  -0.180655957155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2854: real time      0.2876
  RMM-DIIS:  cpu time      1.0384: real time      1.0479
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4809: real time      1.4940

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.2121349E-04  (-0.2455685E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9610638 magnetization 

  free energy =  -0.180655959276E+04  energy without entropy=  -0.180655959276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0741
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8028: real time      0.8090
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1806.55959276 eV

  energy  without entropy=    -1806.55959276  energy(sigma->0) =    -1806.55959276
 
 d Force = 0.1690169E+00[ 0.143E+00, 0.195E+00]  d Energy = 0.1691152E+00-0.983E-04
 d Force = 0.1847855E+01[ 0.171E+01, 0.199E+01]  d Ewald  = 0.1847990E+01-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.740014    0.781232
  FORCE total and by dimension   13.531333    3.388728
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.559593  see above
  kinetic energy EKIN   =         8.451420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  218.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108173 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.988
    WAVPRE:  cpu time      0.2599: real time      0.2706
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135899.27 KBytes
  max/ min on nodes  :       7002.94       4308.46

    ORTHCH:  cpu time      0.2849: real time      0.2871
     LOOP+:  cpu time     11.6109: real time     11.7199


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0677
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.7199: real time      3.7561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0762: real time      0.0767
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8839: real time      3.9220

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1705769E+00  (-0.1432592E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9586902 magnetization 

  free energy =  -0.180673014844E+04  energy without entropy=  -0.180673014844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2876: real time      0.2903
  RMM-DIIS:  cpu time      1.4644: real time      1.4784
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9875: real time      2.0060

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1066272E-02  (-0.1095081E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9589471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5315
  0.5315

  free energy =  -0.180673121471E+04  energy without entropy=  -0.180673121471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2827: real time      0.2854
  RMM-DIIS:  cpu time      1.6849: real time      1.7000
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2018: real time      2.2215

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.2200306E-03  (-0.2226600E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9591538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.5742  0.5742

  free energy =  -0.180673143474E+04  energy without entropy=  -0.180673143474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0896
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.0235: real time      1.0372
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4840: real time      1.5016

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1735611E-04  (-0.2576890E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9591538 magnetization 

  free energy =  -0.180673145210E+04  energy without entropy=  -0.180673145210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8010: real time      0.8068
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1806.73145210 eV

  energy  without entropy=    -1806.73145210  energy(sigma->0) =    -1806.73145210
 
 d Force = 0.1717690E+00[ 0.145E+00, 0.199E+00]  d Energy = 0.1718593E+00-0.903E-04
 d Force = 0.1823588E+01[ 0.167E+01, 0.197E+01]  d Ewald  = 0.1823703E+01-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     3.555744    0.774707
  FORCE total and by dimension   13.418313    3.090003
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.731452  see above
  kinetic energy EKIN   =         8.622994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108458 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.991
    WAVPRE:  cpu time      0.2917: real time      0.3306
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135891.55 KBytes
  max/ min on nodes  :       7001.69       4308.16

    ORTHCH:  cpu time      0.3151: real time      0.3174
     LOOP+:  cpu time     11.4039: real time     11.5525


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0661
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8151: real time      3.8466
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9775: real time      4.0105

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1694815E+00  (-0.1445186E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9563873 magnetization 

  free energy =  -0.180690091623E+04  energy without entropy=  -0.180690091623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0689
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4701: real time      1.4827
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9963: real time      2.0130

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1105495E-02  (-0.1125756E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9569760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4795
  0.4795

  free energy =  -0.180690202173E+04  energy without entropy=  -0.180690202173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.6835: real time      1.6981
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2012: real time      2.2198

 eigenvalue-minimisations  :  1691
 total energy-change (2. order) :-0.2065573E-03  (-0.2084955E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9572793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637  0.6637

  free energy =  -0.180690222828E+04  energy without entropy=  -0.180690222828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1065: real time      0.1074
    SETDIJ:  cpu time      0.0192: real time      0.0195
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.0420: real time      1.0510
    ORTHCH:  cpu time      0.0726: real time      0.0731
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5236: real time      1.5367

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1986705E-04  (-0.2770389E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9572793 magnetization 

  free energy =  -0.180690224815E+04  energy without entropy=  -0.180690224815E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      1.4975: real time      1.5067
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1806.90224815 eV

  energy  without entropy=    -1806.90224815  energy(sigma->0) =    -1806.90224815
 
 d Force = 0.1707081E+00[ 0.143E+00, 0.199E+00]  d Energy = 0.1707961E+00-0.880E-04
 d Force = 0.1774899E+01[ 0.162E+01, 0.193E+01]  d Ewald  = 0.1774993E+01-0.944E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.486038    0.770077
  FORCE total and by dimension   13.338122    2.785021
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.902248  see above
  kinetic energy EKIN   =         8.793557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108691 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.3685: real time      0.4060
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135887.33 KBytes
  max/ min on nodes  :       7003.91       4307.36

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     12.2921: real time     12.4294


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7309: real time      3.7633
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.8962: real time      3.9301

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1652186E+00  (-0.1295238E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9543602 magnetization 

  free energy =  -0.180706744688E+04  energy without entropy=  -0.180706744688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2927: real time      0.2952
  RMM-DIIS:  cpu time      1.4688: real time      1.4812
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9976: real time      2.0144

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1215439E-02  (-0.1253863E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9549301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5664
  0.5664

  free energy =  -0.180706866232E+04  energy without entropy=  -0.180706866232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2826: real time      0.2847
  RMM-DIIS:  cpu time      1.7508: real time      1.7657
    ORTHCH:  cpu time      0.0772: real time      0.0778
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.1117: real time      0.1124
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3161: real time      2.3353

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.2363837E-03  (-0.2395161E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9552279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7335
  0.7335  0.7335

  free energy =  -0.180706889871E+04  energy without entropy=  -0.180706889871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0698
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2978: real time      0.3003
  RMM-DIIS:  cpu time      1.0718: real time      1.0813
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5306: real time      1.5440

 eigenvalue-minimisations  :  1031
 total energy-change (2. order) :-0.1979582E-04  (-0.3119785E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9552279 magnetization 

  free energy =  -0.180706891850E+04  energy without entropy=  -0.180706891850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0754: real time      0.0759
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8043: real time      0.8101
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1807.06891850 eV

  energy  without entropy=    -1807.06891850  energy(sigma->0) =    -1807.06891850
 
 d Force = 0.1665103E+00[ 0.138E+00, 0.195E+00]  d Energy = 0.1666704E+00-0.160E-03
 d Force = 0.1706276E+01[ 0.154E+01, 0.187E+01]  d Ewald  = 0.1706337E+01-0.610E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: 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     3.410831    0.767884
  FORCE total and by dimension   13.300135    2.650664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.068919  see above
  kinetic energy EKIN   =         8.959987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108932 eV

  maximum distance moved by ions :      0.24E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   213.133
 mean temperature <T/S>/<1/S>  :   213.133

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.2654: real time      0.3034
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135884.11 KBytes
  max/ min on nodes  :       7003.23       4306.86

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     11.5372: real time     11.6743


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8331: real time      3.8651
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9980: real time      4.0314

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1591246E+00  (-0.1767109E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9525774 magnetization 

  free energy =  -0.180722802327E+04  energy without entropy=  -0.180722802327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.3539: real time      0.3564
  RMM-DIIS:  cpu time      1.5051: real time      1.5180
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0934: real time      2.1106

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1270457E-02  (-0.1296105E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9530903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  0.5924

  free energy =  -0.180722929372E+04  energy without entropy=  -0.180722929372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.6751: real time      1.6895
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1899: real time      2.2085

 eigenvalue-minimisations  :  1681
 total energy-change (2. order) :-0.2119597E-03  (-0.2144631E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9533201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432  0.6432

  free energy =  -0.180722950568E+04  energy without entropy=  -0.180722950568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.0819: real time      1.0915
    ORTHCH:  cpu time      0.0712: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5218: real time      1.5351

 eigenvalue-minimisations  :  1042
 total energy-change (2. order) :-0.2407270E-04  (-0.3012224E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9533201 magnetization 

  free energy =  -0.180722952976E+04  energy without entropy=  -0.180722952976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7976: real time      0.8036
    FORCOR:  cpu time      0.1240: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1807.22952976 eV

  energy  without entropy=    -1807.22952976  energy(sigma->0) =    -1807.22952976
 
 d Force = 0.1604708E+00[ 0.131E+00, 0.190E+00]  d Energy = 0.1606113E+00-0.140E-03
 d Force = 0.1623401E+01[ 0.146E+01, 0.179E+01]  d Ewald  = 0.1623426E+01-0.254E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: 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     3.341090    0.768527
  FORCE total and by dimension   13.311276    2.622539
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.229530  see above
  kinetic energy EKIN   =         9.120448
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109081 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.2574: real time      0.2683
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135886.18 KBytes
  max/ min on nodes  :       7002.66       4307.16

    ORTHCH:  cpu time      0.2953: real time      0.2978
     LOOP+:  cpu time     11.6247: real time     11.7345


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      6.1344: real time      6.3177
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.2999: real time      6.4847

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1522561E+00  (-0.1498854E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9502784 magnetization 

  free energy =  -0.180738176182E+04  energy without entropy=  -0.180738176182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2917: real time      0.2941
  RMM-DIIS:  cpu time      1.4657: real time      1.4784
    ORTHCH:  cpu time      0.0720: real time      0.0725
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9932: real time      2.0101

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1295001E-02  (-0.1311816E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9510542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5613
  0.5613

  free energy =  -0.180738305682E+04  energy without entropy=  -0.180738305682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.1114
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.6912: real time      1.7057
    ORTHCH:  cpu time      0.0719: real time      0.0724
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2105: real time      2.2725

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.2549825E-03  (-0.2595279E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9514341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5400
  0.5400  0.5400

  free energy =  -0.180738331180E+04  energy without entropy=  -0.180738331180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.0831: real time      1.0920
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5222: real time      1.5347

 eigenvalue-minimisations  :  1025
 total energy-change (2. order) :-0.2379371E-04  (-0.2863030E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9514341 magnetization 

  free energy =  -0.180738333559E+04  energy without entropy=  -0.180738333559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8015: real time      0.8071
    FORCOR:  cpu time      0.1238: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1807.38333559 eV

  energy  without entropy=    -1807.38333559  energy(sigma->0) =    -1807.38333559
 
 d Force = 0.1536841E+00[ 0.124E+00, 0.183E+00]  d Energy = 0.1538058E+00-0.122E-03
 d Force = 0.1532476E+01[ 0.136E+01, 0.170E+01]  d Ewald  = 0.1532462E+01 0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: 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     3.263482    0.771586
  FORCE total and by dimension   13.364260    2.658095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.383336  see above
  kinetic energy EKIN   =         9.274189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109147 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.2603: real time      0.2708
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135884.63 KBytes
  max/ min on nodes  :       7002.22       4306.80

    ORTHCH:  cpu time      0.3171: real time      0.3193
     LOOP+:  cpu time     13.8432: real time     14.1442


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0985: real time      0.0996
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      4.2430: real time      4.2929
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0781
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.4416: real time      4.4931

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1455868E+00  (-0.1901865E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9488828 magnetization 

  free energy =  -0.180752889856E+04  energy without entropy=  -0.180752889856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2887: real time      0.2916
  RMM-DIIS:  cpu time      1.4644: real time      1.4770
    ORTHCH:  cpu time      0.0693: real time      0.0697
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9860: real time      2.0032

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1445007E-02  (-0.1472000E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9493206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5403
  0.5403

  free energy =  -0.180753034356E+04  energy without entropy=  -0.180753034356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2821: real time      0.2846
  RMM-DIIS:  cpu time      1.6822: real time      1.6971
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1973: real time      2.2178

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.2935943E-03  (-0.2969240E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9495438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6805
  0.6805  0.6805

  free energy =  -0.180753063716E+04  energy without entropy=  -0.180753063716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1148: real time      0.1157
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.1065: real time      1.1160
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5959: real time      1.6093

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2647995E-04  (-0.3375131E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9495438 magnetization 

  free energy =  -0.180753066364E+04  energy without entropy=  -0.180753066364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8010: real time      0.8068
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1807.53066364 eV

  energy  without entropy=    -1807.53066364  energy(sigma->0) =    -1807.53066364
 
 d Force = 0.1472381E+00[ 0.118E+00, 0.177E+00]  d Energy = 0.1473280E+00-0.899E-04
 d Force = 0.1439477E+01[ 0.127E+01, 0.161E+01]  d Ewald  = 0.1439425E+01 0.517E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0941


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.271297    0.776805
  FORCE total and by dimension   13.454652    2.667673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.530664  see above
  kinetic energy EKIN   =         9.421538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109126 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
    WAVPRE:  cpu time      0.2542: real time      0.2896
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135883.45 KBytes
  max/ min on nodes  :       7001.37       4307.59

    ORTHCH:  cpu time      0.2845: real time      0.2866
     LOOP+:  cpu time     12.0014: real time     12.1534


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.8000: real time      3.8313
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9656: real time      3.9985

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1407676E+00  (-0.1864930E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9470315 magnetization 

  free energy =  -0.180767140473E+04  energy without entropy=  -0.180767140473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2905: real time      0.2927
  RMM-DIIS:  cpu time      1.4643: real time      1.4846
    ORTHCH:  cpu time      0.0815: real time      0.0822
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9992: real time      2.0236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1367175E-02  (-0.1415832E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9475496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.180767277191E+04  energy without entropy=  -0.180767277191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.0993
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.3198: real time      0.3222
  RMM-DIIS:  cpu time      1.7285: real time      1.7429
    ORTHCH:  cpu time      0.0803: real time      0.0808
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0928: real time      0.0933
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3381: real time      2.3602

 eigenvalue-minimisations  :  1703
 total energy-change (2. order) :-0.2286324E-03  (-0.2327442E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9478107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  0.7772  0.7772

  free energy =  -0.180767300054E+04  energy without entropy=  -0.180767300054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0879
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.1006: real time      1.1099
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5611: real time      1.5740

 eigenvalue-minimisations  :  1058
 total energy-change (2. order) :-0.2410380E-04  (-0.3266162E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9478107 magnetization 

  free energy =  -0.180767302464E+04  energy without entropy=  -0.180767302464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8052: real time      0.8110
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.67302464 eV

  energy  without entropy=    -1807.67302464  energy(sigma->0) =    -1807.67302464
 
 d Force = 0.1423281E+00[ 0.113E+00, 0.171E+00]  d Energy = 0.1423610E+00-0.329E-04
 d Force = 0.1349514E+01[ 0.117E+01, 0.152E+01]  d Ewald  = 0.1349432E+01 0.817E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.583741    0.783105
  FORCE total and by dimension   13.563768    2.651774
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.673025  see above
  kinetic energy EKIN   =         9.564005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109020 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.014
    WAVPRE:  cpu time      0.2584: real time      0.2717
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135892.60 KBytes
  max/ min on nodes  :       7002.91       4308.00

    ORTHCH:  cpu time      0.2888: real time      0.2911
     LOOP+:  cpu time     11.6777: real time     11.8032


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0687
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.5562: real time      3.5864
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7223: real time      3.7542

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.1375862E+00  (-0.1834466E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9454031 magnetization 

  free energy =  -0.180781058672E+04  energy without entropy=  -0.180781058672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2900: real time      0.2922
  RMM-DIIS:  cpu time      1.4620: real time      1.4745
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9852: real time      2.0019

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1472753E-02  (-0.1497040E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9457549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055

  free energy =  -0.180781205948E+04  energy without entropy=  -0.180781205948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3645: real time      0.3670
  RMM-DIIS:  cpu time      1.7437: real time      1.7588
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3428: real time      2.3622

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.2822171E-03  (-0.2851744E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9459443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156  0.6156

  free energy =  -0.180781234169E+04  energy without entropy=  -0.180781234169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2801: real time      0.2824
  RMM-DIIS:  cpu time      1.1224: real time      1.1323
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5595: real time      1.5732

 eigenvalue-minimisations  :  1058
 total energy-change (2. order) :-0.2915010E-04  (-0.3439961E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9459443 magnetization 

  free energy =  -0.180781237084E+04  energy without entropy=  -0.180781237084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7988: real time      0.8049
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1807.81237084 eV

  energy  without entropy=    -1807.81237084  energy(sigma->0) =    -1807.81237084
 
 d Force = 0.1393126E+00[ 0.111E+00, 0.168E+00]  d Energy = 0.1393462E+00-0.336E-04
 d Force = 0.1266233E+01[ 0.109E+01, 0.144E+01]  d Ewald  = 0.1266137E+01 0.960E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.914097    0.789892
  FORCE total and by dimension   13.681322    3.000688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.812371  see above
  kinetic energy EKIN   =         9.703465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108905 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.012
    WAVPRE:  cpu time      0.2545: real time      0.2900
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135895.80 KBytes
  max/ min on nodes  :       7001.17       4307.48

    ORTHCH:  cpu time      0.2879: real time      0.2903
     LOOP+:  cpu time     11.3895: real time     11.5214


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0684
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      4.2302: real time      4.2651
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1010: real time      0.1016
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.4207: real time      4.4573

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1366459E+00  (-0.2303438E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9435717 magnetization 

  free energy =  -0.180794898760E+04  energy without entropy=  -0.180794898760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2877: real time      0.2901
  RMM-DIIS:  cpu time      1.4686: real time      1.4812
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9919: real time      2.0086

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1496909E-02  (-0.1513792E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9438707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5071
  0.5071

  free energy =  -0.180795048451E+04  energy without entropy=  -0.180795048451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2864: real time      0.2887
  RMM-DIIS:  cpu time      1.6715: real time      1.6860
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1930: real time      2.2116

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2703995E-03  (-0.2668342E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9440004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5627
  0.5627  0.5627

  free energy =  -0.180795075491E+04  energy without entropy=  -0.180795075491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.2970
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.1286: real time      1.1387
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5665: real time      1.8102

 eigenvalue-minimisations  :  1077
 total energy-change (2. order) :-0.3285529E-04  (-0.3676200E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9440004 magnetization 

  free energy =  -0.180795078777E+04  energy without entropy=  -0.180795078777E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8050: real time      0.8108
    FORCOR:  cpu time      0.1231: real time      0.1236
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1807.95078777 eV

  energy  without entropy=    -1807.95078777  energy(sigma->0) =    -1807.95078777
 
 d Force = 0.1382899E+00[ 0.110E+00, 0.166E+00]  d Energy = 0.1384169E+00-0.127E-03
 d Force = 0.1191635E+01[ 0.102E+01, 0.137E+01]  d Ewald  = 0.1191538E+01 0.970E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.218616    0.795978
  FORCE total and by dimension   13.786740    3.403346
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.950788  see above
  kinetic energy EKIN   =         9.841883
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108904 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.2623: real time      0.2716
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135897.34 KBytes
  max/ min on nodes  :       7000.56       4306.42

    ORTHCH:  cpu time      0.2872: real time      0.2894
     LOOP+:  cpu time     11.9662: real time     12.3065


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      4.1271: real time      4.1599
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2901: real time      4.3245

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1378263E+00  (-0.1352405E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9415169 magnetization 

  free energy =  -0.180808858121E+04  energy without entropy=  -0.180808858121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2890: real time      0.2912
  RMM-DIIS:  cpu time      1.4685: real time      1.4813
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9924: real time      2.0091

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1334672E-02  (-0.1362028E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9418854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4608
  0.4608

  free energy =  -0.180808991588E+04  energy without entropy=  -0.180808991588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2830: real time      0.2852
  RMM-DIIS:  cpu time      1.7173: real time      1.7324
    ORTHCH:  cpu time      0.0720: real time      0.0725
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2331: real time      2.2524

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.2934752E-03  (-0.2963057E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9420599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6396
  0.6396  0.6396

  free energy =  -0.180809020936E+04  energy without entropy=  -0.180809020936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.1105
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.0892: real time      1.0985
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5303: real time      1.5853

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.2294370E-04  (-0.3160790E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9420599 magnetization 

  free energy =  -0.180809023230E+04  energy without entropy=  -0.180809023230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8033: real time      0.8093
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1808.09023230 eV

  energy  without entropy=    -1808.09023230  energy(sigma->0) =    -1808.09023230
 
 d Force = 0.1392755E+00[ 0.112E+00, 0.167E+00]  d Energy = 0.1394445E+00-0.169E-03
 d Force = 0.1126066E+01[ 0.950E+00, 0.130E+01]  d Ewald  = 0.1125982E+01 0.842E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.459054    0.800619
  FORCE total and by dimension   13.867122    3.708395
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.090232  see above
  kinetic energy EKIN   =         9.981240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.108992 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
    WAVPRE:  cpu time      0.2559: real time      0.2686
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135902.44 KBytes
  max/ min on nodes  :       7001.21       4309.15

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     11.8303: real time     11.9835


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8825: real time      3.9174
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0447: real time      4.0813

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1400406E+00  (-0.1949014E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9393446 magnetization 

  free energy =  -0.180823024997E+04  energy without entropy=  -0.180823024997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2918: real time      0.2941
  RMM-DIIS:  cpu time      1.4629: real time      1.4755
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9889: real time      2.0056

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1351106E-02  (-0.1393008E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9398913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5683
  0.5683

  free energy =  -0.180823160107E+04  energy without entropy=  -0.180823160107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.6895: real time      1.7038
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2070: real time      2.2269

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.2677303E-03  (-0.2679115E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9401135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  0.7851  0.7851

  free energy =  -0.180823186880E+04  energy without entropy=  -0.180823186880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.1142: real time      1.1242
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5532: real time      1.5669

 eigenvalue-minimisations  :  1078
 total energy-change (2. order) :-0.2441880E-04  (-0.3423447E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9401135 magnetization 

  free energy =  -0.180823189322E+04  energy without entropy=  -0.180823189322E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8041: real time      0.8106
    FORCOR:  cpu time      0.1249: real time      0.1256
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1808.23189322 eV

  energy  without entropy=    -1808.23189322  energy(sigma->0) =    -1808.23189322
 
 d Force = 0.1415484E+00[ 0.114E+00, 0.169E+00]  d Energy = 0.1416609E+00-0.112E-03
 d Force = 0.1068217E+01[ 0.891E+00, 0.125E+01]  d Ewald  = 0.1068164E+01 0.522E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.612029    0.803159
  FORCE total and by dimension   13.911129    3.902596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.231893  see above
  kinetic energy EKIN   =        10.122808
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109085 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time      0.2568: real time      0.2921
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135901.84 KBytes
  max/ min on nodes  :       7001.09       4308.80

    ORTHCH:  cpu time      0.2869: real time      0.2890
     LOOP+:  cpu time     11.6264: real time     11.7639


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8980: real time      3.9298
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0818: real time      0.0824
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0676: real time      4.1012

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1423030E+00  (-0.1746496E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9371626 magnetization 

  free energy =  -0.180837417177E+04  energy without entropy=  -0.180837417177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2897: real time      0.2921
  RMM-DIIS:  cpu time      1.4707: real time      1.4833
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9932: real time      2.0099

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1267812E-02  (-0.1307760E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9377948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  0.7592

  free energy =  -0.180837543959E+04  energy without entropy=  -0.180837543959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.7297: real time      1.7447
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2460: real time      2.2652

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.2537237E-03  (-0.2545482E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9381147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8324
  0.8324  0.8324

  free energy =  -0.180837569331E+04  energy without entropy=  -0.180837569331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0801
    SETDIJ:  cpu time      0.0229: real time      0.0230
    EDDIAG:  cpu time      0.3683: real time      0.3709
  RMM-DIIS:  cpu time      1.0833: real time      1.0928
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6255: real time      1.6390

 eigenvalue-minimisations  :  1047
 total energy-change (2. order) :-0.2499166E-04  (-0.3130872E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9381147 magnetization 

  free energy =  -0.180837571830E+04  energy without entropy=  -0.180837571830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8009: real time      0.8070
    FORCOR:  cpu time      0.1251: real time      0.1257
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1808.37571830 eV

  energy  without entropy=    -1808.37571830  energy(sigma->0) =    -1808.37571830
 
 d Force = 0.1437088E+00[ 0.116E+00, 0.172E+00]  d Energy = 0.1438251E+00-0.116E-03
 d Force = 0.1015797E+01[ 0.837E+00, 0.119E+01]  d Ewald  = 0.1015789E+01 0.734E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.664098    0.803549
  FORCE total and by dimension   13.917881    3.978251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.375718  see above
  kinetic energy EKIN   =        10.266474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109245 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
    WAVPRE:  cpu time      0.2535: real time      0.2899
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135902.88 KBytes
  max/ min on nodes  :       7001.55       4308.09

    ORTHCH:  cpu time      0.2900: real time      0.2923
     LOOP+:  cpu time     11.7373: real time     11.8720


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7485: real time      3.7814
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0773: real time      0.0778
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9168: real time      3.9512

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1431241E+00  (-0.1457818E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9351178 magnetization 

  free energy =  -0.180851881742E+04  energy without entropy=  -0.180851881742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2902: real time      0.2927
  RMM-DIIS:  cpu time      1.4704: real time      1.4828
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9964: real time      2.0131

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1213765E-02  (-0.1246036E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9357871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  0.7917

  free energy =  -0.180852003119E+04  energy without entropy=  -0.180852003119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.7857: real time      1.8015
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3021: real time      2.3219

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.2564179E-03  (-0.2563114E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9361302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007  0.7007

  free energy =  -0.180852028760E+04  energy without entropy=  -0.180852028760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2837: real time      0.2861
  RMM-DIIS:  cpu time      1.0788: real time      1.0881
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5203: real time      1.5330

 eigenvalue-minimisations  :  1036
 total energy-change (2. order) :-0.2678133E-04  (-0.3053910E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9361302 magnetization 

  free energy =  -0.180852031439E+04  energy without entropy=  -0.180852031439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8050: real time      0.8109
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0609: real time      0.0612
    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  =     -1808.52031439 eV

  energy  without entropy=    -1808.52031439  energy(sigma->0) =    -1808.52031439
 
 d Force = 0.1445013E+00[ 0.116E+00, 0.173E+00]  d Energy = 0.1445961E+00-0.947E-04
 d Force = 0.9663418E+00[ 0.785E+00, 0.115E+01]  d Ewald  = 0.9663695E+00-0.277E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.608199    0.802250
  FORCE total and by dimension   13.895377    3.930937
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.520314  see above
  kinetic energy EKIN   =        10.410879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109436 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   252.806
 mean temperature <T/S>/<1/S>  :   252.806

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
    WAVPRE:  cpu time      0.2653: real time      0.3059
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135914.20 KBytes
  max/ min on nodes  :       7001.50       4309.37

    ORTHCH:  cpu time      0.2859: real time      0.2880
     LOOP+:  cpu time     11.5320: real time     11.6707


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0188
     EDDAV:  cpu time      3.8455: real time      3.8766
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.0088: real time      4.0415

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1416578E+00  (-0.1575773E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9335129 magnetization 

  free energy =  -0.180866194539E+04  energy without entropy=  -0.180866194539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2902: real time      0.2925
  RMM-DIIS:  cpu time      1.4981: real time      1.5108
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0232: real time      2.0399

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1247928E-02  (-0.1268421E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9339745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5557
  0.5557

  free energy =  -0.180866319332E+04  energy without entropy=  -0.180866319332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2825: real time      0.2847
  RMM-DIIS:  cpu time      1.6972: real time      1.7120
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2117: real time      2.2305

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.2621984E-03  (-0.2644981E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9342611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5194
  0.5194  0.5194

  free energy =  -0.180866345552E+04  energy without entropy=  -0.180866345552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.0688: real time      1.0801
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5086: real time      1.5236

 eigenvalue-minimisations  :  1035
 total energy-change (2. order) :-0.2628462E-04  (-0.3042361E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9342611 magnetization 

  free energy =  -0.180866348180E+04  energy without entropy=  -0.180866348180E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8111: real time      0.8179
    FORCOR:  cpu time      0.1237: real time      0.1246
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.66348180 eV

  energy  without entropy=    -1808.66348180  energy(sigma->0) =    -1808.66348180
 
 d Force = 0.1430183E+00[ 0.114E+00, 0.172E+00]  d Energy = 0.1431674E+00-0.149E-03
 d Force = 0.9177469E+00[ 0.734E+00, 0.110E+01]  d Ewald  = 0.9178194E+00-0.725E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.450171    0.799956
  FORCE total and by dimension   13.855647    3.768437
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.663482  see above
  kinetic energy EKIN   =        10.553772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.109709 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
    WAVPRE:  cpu time      0.2628: real time      0.2731
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135910.48 KBytes
  max/ min on nodes  :       7001.83       4308.83

    ORTHCH:  cpu time      0.2897: real time      0.2919
     LOOP+:  cpu time     11.5919: real time     11.7027


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      4.1836: real time      4.2180
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.3482: real time      4.3842

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1375532E+00  (-0.1470365E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9317335 magnetization 

  free energy =  -0.180880100870E+04  energy without entropy=  -0.180880100870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2894: real time      0.2916
  RMM-DIIS:  cpu time      1.4604: real time      1.4730
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9844: real time      2.0010

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1168114E-02  (-0.1184312E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9320892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2515
  0.2515

  free energy =  -0.180880217681E+04  energy without entropy=  -0.180880217681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2823: real time      0.2845
  RMM-DIIS:  cpu time      1.6847: real time      1.6994
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2008: real time      2.2195

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.2310557E-03  (-0.2335331E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9323162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3821
  0.3821  0.3821

  free energy =  -0.180880240787E+04  energy without entropy=  -0.180880240787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2835: real time      0.2859
  RMM-DIIS:  cpu time      1.0456: real time      1.0549
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4864: real time      1.4993

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) :-0.2217459E-04  (-0.2751229E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9323162 magnetization 

  free energy =  -0.180880243004E+04  energy without entropy=  -0.180880243004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.8026: real time      0.8084
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1808.80243004 eV

  energy  without entropy=    -1808.80243004  energy(sigma->0) =    -1808.80243004
 
 d Force = 0.1386871E+00[ 0.108E+00, 0.169E+00]  d Energy = 0.1389482E+00-0.261E-03
 d Force = 0.8693924E+00[ 0.683E+00, 0.106E+01]  d Ewald  = 0.8694957E+00-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     4.203490    0.797783
  FORCE total and by dimension   13.818013    3.502622
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.802430  see above
  kinetic energy EKIN   =        10.692337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110093 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.986
    WAVPRE:  cpu time      0.2639: real time      0.2748
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135910.54 KBytes
  max/ min on nodes  :       7001.49       4309.95

    ORTHCH:  cpu time      0.2903: real time      0.2927
     LOOP+:  cpu time     11.8301: real time     11.9403


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.9521: real time      3.9854
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1152: real time      4.1501

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1303052E+00  (-0.1814612E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9297005 magnetization 

  free energy =  -0.180893271306E+04  energy without entropy=  -0.180893271306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2915: real time      0.2939
  RMM-DIIS:  cpu time      1.4772: real time      1.4898
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0032: real time      2.0198

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1316332E-02  (-0.1340500E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9301588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0824
  0.0824

  free energy =  -0.180893402939E+04  energy without entropy=  -0.180893402939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.7119: real time      1.7267
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2304: real time      2.2492

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.2439845E-03  (-0.2422043E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9305033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3448
  0.3448  0.3448

  free energy =  -0.180893427338E+04  energy without entropy=  -0.180893427338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.0945: real time      1.1038
    ORTHCH:  cpu time      0.0709: real time      0.0715
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5356: real time      1.5486

 eigenvalue-minimisations  :  1052
 total energy-change (2. order) :-0.2461189E-04  (-0.3339447E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9305033 magnetization 

  free energy =  -0.180893429799E+04  energy without entropy=  -0.180893429799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0756
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8285: real time      0.8345
    FORCOR:  cpu time      0.1387: real time      0.1393
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1808.93429799 eV

  energy  without entropy=    -1808.93429799  energy(sigma->0) =    -1808.93429799
 
 d Force = 0.1314806E+00[ 0.100E+00, 0.163E+00]  d Energy = 0.1318679E+00-0.387E-03
 d Force = 0.8221961E+00[ 0.634E+00, 0.101E+01]  d Ewald  = 0.8223233E+00-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1151: real time      0.1157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.892165    0.796835
  FORCE total and by dimension   13.801583    3.343432
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.934298  see above
  kinetic energy EKIN   =        10.823732
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110566 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
    WAVPRE:  cpu time      0.2550: real time      0.2892
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135918.68 KBytes
  max/ min on nodes  :       7000.02       4311.42

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     11.7341: real time     11.8664


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.9327: real time      3.9653
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0748
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0942: real time      4.1285

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1209320E+00  (-0.1466172E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9285961 magnetization 

  free energy =  -0.180905520536E+04  energy without entropy=  -0.180905520536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1082
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.4742: real time      1.4866
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0388: real time      2.0553

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1287509E-02  (-0.1365067E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9289404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3904
  0.3904

  free energy =  -0.180905649287E+04  energy without entropy=  -0.180905649287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.7232: real time      1.7386
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2399: real time      2.2592

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.3126143E-03  (-0.2905683E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9293620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8550
  0.8550  0.8550

  free energy =  -0.180905680548E+04  energy without entropy=  -0.180905680548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0192
    EDDIAG:  cpu time      0.2815: real time      0.2843
  RMM-DIIS:  cpu time      1.1789: real time      1.1892
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6172: real time      1.6318

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2453497E-04  (-0.3957465E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9293620 magnetization 

  free energy =  -0.180905683002E+04  energy without entropy=  -0.180905683002E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8023: real time      0.8080
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.05683002 eV

  energy  without entropy=    -1809.05683002  energy(sigma->0) =    -1809.05683002
 
 d Force = 0.1219515E+00[ 0.899E-01, 0.154E+00]  d Energy = 0.1225320E+00-0.580E-03
 d Force = 0.7786972E+00[ 0.589E+00, 0.968E+00]  d Ewald  = 0.7788283E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: 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     3.692865    0.797825
  FORCE total and by dimension   13.818738    3.452425
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.056830  see above
  kinetic energy EKIN   =        10.945663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111167 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.2587: real time      0.2946
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135918.23 KBytes
  max/ min on nodes  :       6998.52       4311.70

    ORTHCH:  cpu time      0.2874: real time      0.2895
     LOOP+:  cpu time     11.7781: real time     11.9124


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7779: real time      3.8090
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9408: real time      3.9734

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1102764E+00  (-0.1823326E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9278547 magnetization 

  free energy =  -0.180916708185E+04  energy without entropy=  -0.180916708185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0927
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2913: real time      0.2936
  RMM-DIIS:  cpu time      1.4656: real time      1.4777
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0128: real time      2.0335

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1147459E-02  (-0.1428279E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9274441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1164
  1.1164

  free energy =  -0.180916822931E+04  energy without entropy=  -0.180916822931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.7785: real time      1.7936
    ORTHCH:  cpu time      0.0935: real time      0.0941
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3180: real time      2.3373

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.2778833E-03  (-0.2914596E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9272652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1371
  1.1371  1.1371

  free energy =  -0.180916850720E+04  energy without entropy=  -0.180916850720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2967: real time      0.2990
  RMM-DIIS:  cpu time      1.0894: real time      1.0998
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5434: real time      1.5575

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) :-0.2055147E-04  (-0.3321424E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9272652 magnetization 

  free energy =  -0.180916852775E+04  energy without entropy=  -0.180916852775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7997: real time      0.8056
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.16852775 eV

  energy  without entropy=    -1809.16852775  energy(sigma->0) =    -1809.16852775
 
 d Force = 0.1115232E+00[ 0.795E-01, 0.144E+00]  d Energy = 0.1116977E+00-0.175E-03
 d Force = 0.7424161E+00[ 0.553E+00, 0.931E+00]  d Ewald  = 0.7425466E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.636174    0.800791
  FORCE total and by dimension   13.870099    3.517880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.168528  see above
  kinetic energy EKIN   =        11.057236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111291 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.2582: real time      0.3187
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135927.54 KBytes
  max/ min on nodes  :       6997.88       4312.69

    ORTHCH:  cpu time      0.2873: real time      0.2895
     LOOP+:  cpu time     11.6007: real time     11.7626


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6769: real time      3.7075
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0777: real time      0.0781
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8427: real time      3.8747

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9970125E-01  (-0.1597508E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9240879 magnetization 

  free energy =  -0.180926820845E+04  energy without entropy=  -0.180926820845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3531: real time      0.3555
  RMM-DIIS:  cpu time      1.5009: real time      1.5142
    ORTHCH:  cpu time      0.0694: real time      0.0699
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0870: real time      2.1051

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1414474E-02  (-0.1902428E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9255260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9874
  0.9874

  free energy =  -0.180926962292E+04  energy without entropy=  -0.180926962292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2820: real time      0.2842
  RMM-DIIS:  cpu time      1.6536: real time      1.6677
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1695: real time      2.1876

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.2829605E-03  (-0.3227084E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9262741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2905
  1.2905  1.2905

  free energy =  -0.180926990588E+04  energy without entropy=  -0.180926990588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2838: real time      0.2862
  RMM-DIIS:  cpu time      1.3093: real time      1.3207
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7504: real time      1.7655

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1076224E-04  (-0.6061833E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9262741 magnetization 

  free energy =  -0.180926991664E+04  energy without entropy=  -0.180926991664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8040: real time      0.8097
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0607: real time      0.0609
    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  =     -1809.26991664 eV

  energy  without entropy=    -1809.26991664  energy(sigma->0) =    -1809.26991664
 
 d Force = 0.1013532E+00[ 0.692E-01, 0.134E+00]  d Energy = 0.1013889E+00-0.357E-04
 d Force = 0.7171757E+00[ 0.530E+00, 0.905E+00]  d Ewald  = 0.7172988E+00-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0937


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.664514    0.806146
  FORCE total and by dimension   13.962864    3.539890
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.269917  see above
  kinetic energy EKIN   =        11.158728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111188 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.017
    WAVPRE:  cpu time      0.2601: real time      0.2945
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135937.69 KBytes
  max/ min on nodes  :       6997.77       4314.02

    ORTHCH:  cpu time      0.2866: real time      0.2887
     LOOP+:  cpu time     11.6424: real time     11.7749


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.7640: real time      3.8333
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1285: real time      0.1291
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      3.9829: real time      4.0539

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.9065668E-01  (-0.1789961E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9251954 magnetization 

  free energy =  -0.180936056256E+04  energy without entropy=  -0.180936056256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1022: real time      0.1030
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.3093: real time      0.3116
  RMM-DIIS:  cpu time      1.4674: real time      1.4800
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0476: real time      2.0644

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1421261E-02  (-0.1492906E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9249170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5368
  0.5368

  free energy =  -0.180936198382E+04  energy without entropy=  -0.180936198382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.6872: real time      1.7020
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2022: real time      2.2208

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.2579243E-03  (-0.2639281E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9247697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991  0.6991

  free energy =  -0.180936224175E+04  energy without entropy=  -0.180936224175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.1024: real time      1.1126
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5441: real time      1.5579

 eigenvalue-minimisations  :  1054
 total energy-change (2. order) :-0.2021939E-04  (-0.3376717E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9247697 magnetization 

  free energy =  -0.180936226197E+04  energy without entropy=  -0.180936226197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8034: real time      0.8093
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1809.36226197 eV

  energy  without entropy=    -1809.36226197  energy(sigma->0) =    -1809.36226197
 
 d Force = 0.9231437E-01[ 0.603E-01, 0.124E+00]  d Energy = 0.9234532E-01-0.310E-04
 d Force = 0.7071296E+00[ 0.522E+00, 0.892E+00]  d Ewald  = 0.7072460E+00-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.656652    0.812911
  FORCE total and by dimension   14.080033    3.519207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.362262  see above
  kinetic energy EKIN   =        11.251244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111018 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.024
    WAVPRE:  cpu time      0.2538: real time      0.2974
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135934.89 KBytes
  max/ min on nodes  :       6996.25       4312.16

    ORTHCH:  cpu time      0.2879: real time      0.2902
     LOOP+:  cpu time     11.5632: real time     11.7422


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      4.0536: real time      4.0866
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.2155: real time      4.2500

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.8446003E-01  (-0.1714882E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9245827 magnetization 

  free energy =  -0.180944670178E+04  energy without entropy=  -0.180944670178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2894: real time      0.2918
  RMM-DIIS:  cpu time      1.4598: real time      1.4721
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9832: real time      1.9998

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1403591E-02  (-0.1450939E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9244022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3416
  0.3416

  free energy =  -0.180944810537E+04  energy without entropy=  -0.180944810537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.6981: real time      1.7130
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2155: real time      2.2344

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.2669432E-03  (-0.2719884E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9242744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6386
  0.6386  0.6386

  free energy =  -0.180944837231E+04  energy without entropy=  -0.180944837231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.0799: real time      1.0893
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5202: real time      1.5333

 eigenvalue-minimisations  :  1043
 total energy-change (2. order) :-0.2086478E-04  (-0.3192794E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9242744 magnetization 

  free energy =  -0.180944839318E+04  energy without entropy=  -0.180944839318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8010: real time      0.8068
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0624: real time      0.0626
    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  =     -1809.44839318 eV

  energy  without entropy=    -1809.44839318  energy(sigma->0) =    -1809.44839318
 
 d Force = 0.8589495E-01[ 0.548E-01, 0.117E+00]  d Energy = 0.8613121E-01-0.236E-03
 d Force = 0.7143692E+00[ 0.533E+00, 0.896E+00]  d Ewald  = 0.7144922E+00-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.614743    0.819984
  FORCE total and by dimension   14.202545    3.457946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.448393  see above
  kinetic energy EKIN   =        11.337374
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111019 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.026
    WAVPRE:  cpu time      0.2546: real time      0.2955
    FEWALD:  cpu time      0.0097: real time      0.0098

 real space projection operators:
  total allocation   :     135937.10 KBytes
  max/ min on nodes  :       6994.26       4312.81

    ORTHCH:  cpu time      0.3346: real time      0.3370
     LOOP+:  cpu time     11.7651: real time     11.9033


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.8692: real time      3.9004
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0320: real time      4.0648

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.8130890E-01  (-0.2148497E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9233784 magnetization 

  free energy =  -0.180952968121E+04  energy without entropy=  -0.180952968121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2916: real time      0.2938
  RMM-DIIS:  cpu time      1.4627: real time      1.4748
    ORTHCH:  cpu time      0.0827: real time      0.0833
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0001: real time      2.0162

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1502966E-02  (-0.1772124E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9229944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9416
  0.9416

  free energy =  -0.180953118418E+04  energy without entropy=  -0.180953118418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0884
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2828: real time      0.2850
  RMM-DIIS:  cpu time      1.7176: real time      1.7328
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2565: real time      2.2758

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.3583974E-03  (-0.3630754E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9230102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0901
  1.0901  1.0901

  free energy =  -0.180953154257E+04  energy without entropy=  -0.180953154257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0194: real time      0.0196
    EDDIAG:  cpu time      0.3619: real time      0.3647
  RMM-DIIS:  cpu time      1.1618: real time      1.1732
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6816: real time      1.6972

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) :-0.2521064E-04  (-0.4263388E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9230102 magnetization 

  free energy =  -0.180953156778E+04  energy without entropy=  -0.180953156778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8648: real time      0.8709
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.53156778 eV

  energy  without entropy=    -1809.53156778  energy(sigma->0) =    -1809.53156778
 
 d Force = 0.8304073E-01[ 0.528E-01, 0.113E+00]  d Energy = 0.8317461E-01-0.134E-03
 d Force = 0.7389334E+00[ 0.561E+00, 0.917E+00]  d Ewald  = 0.7390734E+00-0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.536628    0.825676
  FORCE total and by dimension   14.301127    3.351512
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.531568  see above
  kinetic energy EKIN   =        11.420636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110932 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.024
    WAVPRE:  cpu time      0.2541: real time      0.2886
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135939.11 KBytes
  max/ min on nodes  :       6992.73       4313.20

    ORTHCH:  cpu time      0.2855: real time      0.2876
     LOOP+:  cpu time     11.8132: real time     11.9461


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0671
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time      3.6837: real time      3.7142
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8475: real time      3.8797

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8137016E-01  (-0.2287350E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9217101 magnetization 

  free energy =  -0.180961291273E+04  energy without entropy=  -0.180961291273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2893: real time      0.2917
  RMM-DIIS:  cpu time      1.4737: real time      1.4861
    ORTHCH:  cpu time      0.0717: real time      0.0721
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9994: real time      2.0158

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1652449E-02  (-0.1719679E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9220906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  0.7594

  free energy =  -0.180961456518E+04  energy without entropy=  -0.180961456518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1717: real time      0.1764
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2834: real time      0.2856
  RMM-DIIS:  cpu time      1.6913: real time      1.7060
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3135: real time      2.3360

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.3015495E-03  (-0.3236233E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9223393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  0.7733  0.7733

  free energy =  -0.180961486673E+04  energy without entropy=  -0.180961486673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3284: real time      0.3309
  RMM-DIIS:  cpu time      1.1816: real time      1.1918
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6680: real time      1.6818

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) :-0.2642796E-04  (-0.3948043E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9223393 magnetization 

  free energy =  -0.180961489316E+04  energy without entropy=  -0.180961489316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8008: real time      0.8064
    FORCOR:  cpu time      0.1241: real time      0.1246
    FORHAR:  cpu time      0.0613: real time      0.0615
    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  =     -1809.61489316 eV

  energy  without entropy=    -1809.61489316  energy(sigma->0) =    -1809.61489316
 
 d Force = 0.8313014E-01[ 0.532E-01, 0.113E+00]  d Energy = 0.8332537E-01-0.195E-03
 d Force = 0.7777539E+00[ 0.603E+00, 0.953E+00]  d Ewald  = 0.7779449E+00-0.191E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.740612    0.829319
  FORCE total and by dimension   14.364232    3.380449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.614893  see above
  kinetic energy EKIN   =        11.503948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.110945 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   286.540
 mean temperature <T/S>/<1/S>  :   286.540

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.2678: real time      0.2851
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135936.23 KBytes
  max/ min on nodes  :       6994.20       4313.00

    ORTHCH:  cpu time      0.2871: real time      0.2892
     LOOP+:  cpu time     11.6248: real time     11.7413


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time      3.6535: real time      3.6830
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8184: real time      3.8493

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8358499E-01  (-0.2464424E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9217564 magnetization 

  free energy =  -0.180969845172E+04  energy without entropy=  -0.180969845172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0710
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2922: real time      0.2944
  RMM-DIIS:  cpu time      1.5055: real time      1.5182
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0353: real time      2.0520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1514187E-02  (-0.1558530E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9213401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  0.6380

  free energy =  -0.180969996591E+04  energy without entropy=  -0.180969996591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2987: real time      0.3013
  RMM-DIIS:  cpu time      1.7826: real time      1.7980
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3146: real time      2.3342

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.2843293E-03  (-0.2852245E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9211554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  0.6841  0.6841

  free energy =  -0.180970025024E+04  energy without entropy=  -0.180970025024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.1081: real time      1.1179
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5482: real time      1.5615

 eigenvalue-minimisations  :  1081
 total energy-change (2. order) :-0.2929063E-04  (-0.3693178E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9211554 magnetization 

  free energy =  -0.180970027953E+04  energy without entropy=  -0.180970027953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0739
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8037: real time      0.8095
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0607: real time      0.0609
    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  =     -1809.70027953 eV

  energy  without entropy=    -1809.70027953  energy(sigma->0) =    -1809.70027953
 
 d Force = 0.8516798E-01[ 0.554E-01, 0.115E+00]  d Energy = 0.8538637E-01-0.218E-03
 d Force = 0.8257684E+00[ 0.652E+00, 0.999E+00]  d Ewald  = 0.8260151E+00-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.1033


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.931329    0.829562
  FORCE total and by dimension   14.368434    3.569412
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.700280  see above
  kinetic energy EKIN   =        11.589217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111062 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.2558: real time      0.2855
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135934.51 KBytes
  max/ min on nodes  :       6992.67       4312.59

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time     11.5000: real time     11.6363


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8310: real time      3.8637
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9958: real time      4.0299

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8636492E-01  (-0.1455110E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9200145 magnetization 

  free energy =  -0.180978661516E+04  energy without entropy=  -0.180978661516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0686
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.5255: real time      1.5382
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0514: real time      2.0691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1351953E-02  (-0.1399319E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9203482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4338
  0.4338

  free energy =  -0.180978796711E+04  energy without entropy=  -0.180978796711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1100
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2840
  RMM-DIIS:  cpu time      1.6781: real time      1.6925
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2371: real time      2.2555

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.2421936E-03  (-0.2496147E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9205315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7295
  0.7295  0.7295

  free energy =  -0.180978820930E+04  energy without entropy=  -0.180978820930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.0686: real time      1.0779
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5088: real time      1.5217

 eigenvalue-minimisations  :  1039
 total energy-change (2. order) :-0.1540485E-04  (-0.3271912E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9205315 magnetization 

  free energy =  -0.180978822471E+04  energy without entropy=  -0.180978822471E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8019: real time      0.8080
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.78822471 eV

  energy  without entropy=    -1809.78822471  energy(sigma->0) =    -1809.78822471
 
 d Force = 0.8765978E-01[ 0.573E-01, 0.118E+00]  d Energy = 0.8794518E-01-0.285E-03
 d Force = 0.8754959E+00[ 0.702E+00, 0.105E+01]  d Ewald  = 0.8758218E+00-0.326E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.998502    0.827044
  FORCE total and by dimension   14.324823    3.644284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.788225  see above
  kinetic energy EKIN   =        11.676903
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111322 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
    WAVPRE:  cpu time      0.2558: real time      0.2920
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135930.59 KBytes
  max/ min on nodes  :       6993.62       4314.19

    ORTHCH:  cpu time      0.2875: real time      0.2897
     LOOP+:  cpu time     11.5782: real time     11.7124


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.9481: real time      3.9805
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.1163: real time      4.1502

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.8755754E-01  (-0.1844356E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9194637 magnetization 

  free energy =  -0.180987576684E+04  energy without entropy=  -0.180987576684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0837
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4609: real time      1.4737
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9999: real time      2.0179

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1432662E-02  (-0.1502274E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9190958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5679
  0.5679

  free energy =  -0.180987719950E+04  energy without entropy=  -0.180987719950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.7160: real time      1.7310
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2322: real time      2.2513

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.2883912E-03  (-0.2907392E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9189612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8846
  0.8846  0.8846

  free energy =  -0.180987748789E+04  energy without entropy=  -0.180987748789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2863: real time      0.2886
  RMM-DIIS:  cpu time      1.1157: real time      1.1258
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5595: real time      1.5732

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2027417E-04  (-0.3801185E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9189612 magnetization 

  free energy =  -0.180987750817E+04  energy without entropy=  -0.180987750817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8026: real time      0.8088
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.87750817 eV

  energy  without entropy=    -1809.87750817  energy(sigma->0) =    -1809.87750817
 
 d Force = 0.8897577E-01[ 0.578E-01, 0.120E+00]  d Energy = 0.8928346E-01-0.308E-03
 d Force = 0.9188775E+00[ 0.743E+00, 0.109E+01]  d Ewald  = 0.9192763E+00-0.399E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.930668    0.822087
  FORCE total and by dimension   14.238961    3.598623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.877508  see above
  kinetic energy EKIN   =        11.765833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111675 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.992
    WAVPRE:  cpu time      0.2502: real time      0.2963
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135924.34 KBytes
  max/ min on nodes  :       6993.02       4311.30

    ORTHCH:  cpu time      0.2856: real time      0.2878
     LOOP+:  cpu time     11.6876: real time     11.8336


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7830: real time      3.8154
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9496: real time      3.9835

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8603860E-01  (-0.1849316E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9173653 magnetization 

  free energy =  -0.180996352649E+04  energy without entropy=  -0.180996352649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2886: real time      0.2909
  RMM-DIIS:  cpu time      1.4911: real time      1.5039
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0767
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0140: real time      2.0310

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1457603E-02  (-0.1530131E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9179289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7389
  0.7389

  free energy =  -0.180996498410E+04  energy without entropy=  -0.180996498410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.7240: real time      1.7391
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2388: real time      2.2581

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.2831808E-03  (-0.2866564E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9183175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8314
  0.8314  0.8314

  free energy =  -0.180996526728E+04  energy without entropy=  -0.180996526728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0877
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2838: real time      0.2862
  RMM-DIIS:  cpu time      1.1246: real time      1.1362
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5863: real time      1.6018

 eigenvalue-minimisations  :  1091
 total energy-change (2. order) :-0.2593211E-04  (-0.3860731E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9183175 magnetization 

  free energy =  -0.180996529321E+04  energy without entropy=  -0.180996529321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0756: real time      0.0761
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8023: real time      0.8083
    FORCOR:  cpu time      0.9002: real time      0.9070
    FORHAR:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.96529321 eV

  energy  without entropy=    -1809.96529321  energy(sigma->0) =    -1809.96529321
 
 d Force = 0.8741561E-01[ 0.546E-01, 0.120E+00]  d Energy = 0.8778505E-01-0.369E-03
 d Force = 0.9481009E+00[ 0.769E+00, 0.113E+01]  d Ewald  = 0.9485829E+00-0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0982: real time      0.0988


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.739831    0.816350
  FORCE total and by dimension   14.139597    3.442113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0007: real time      0.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.965293  see above
  kinetic energy EKIN   =        11.853174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112119 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
    WAVPRE:  cpu time      0.2547: real time      0.2929
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135924.40 KBytes
  max/ min on nodes  :       6991.54       4312.77

    ORTHCH:  cpu time      0.2846: real time      0.2867
     LOOP+:  cpu time     12.3715: real time     12.5165


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      5.4745: real time      5.5187
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.6395: real time      5.6853

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.8078267E-01  (-0.1785062E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9171586 magnetization 

  free energy =  -0.181004604995E+04  energy without entropy=  -0.181004604995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.4596: real time      1.4723
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9847: real time      2.0017

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1257263E-02  (-0.1292154E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9169191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  0.7951

  free energy =  -0.181004730721E+04  energy without entropy=  -0.181004730721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.1212
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2848: real time      0.2871
  RMM-DIIS:  cpu time      1.8129: real time      1.8278
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0949: real time      0.0955
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3532: real time      2.4268

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.2534439E-03  (-0.2557283E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9168673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  0.7095  0.7095

  free energy =  -0.181004756065E+04  energy without entropy=  -0.181004756065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2844: real time      0.2868
  RMM-DIIS:  cpu time      1.0729: real time      1.0819
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5138: real time      1.5263

 eigenvalue-minimisations  :  1031
 total energy-change (2. order) :-0.2468332E-04  (-0.2901206E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9168673 magnetization 

  free energy =  -0.181004758534E+04  energy without entropy=  -0.181004758534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8016: real time      0.8074
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.04758534 eV

  energy  without entropy=    -1810.04758534  energy(sigma->0) =    -1810.04758534
 
 d Force = 0.8193812E-01[ 0.474E-01, 0.116E+00]  d Energy = 0.8229213E-01-0.354E-03
 d Force = 0.9571052E+00[ 0.773E+00, 0.114E+01]  d Ewald  = 0.9576449E+00-0.540E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     3.920899    0.811433
  FORCE total and by dimension   14.054436    3.266079
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.047585  see above
  kinetic energy EKIN   =        11.935050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112535 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.2609: real time      0.2700
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135919.56 KBytes
  max/ min on nodes  :       6990.57       4314.76

    ORTHCH:  cpu time      0.2840: real time      0.2862
     LOOP+:  cpu time     13.2780: real time     13.4501


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0689
    SETDIJ:  cpu time      0.0186: real time      0.0188
     EDDAV:  cpu time      3.6878: real time      3.7180
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.1027: real time      0.1033
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8837: real time      3.9156

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7137060E-01  (-0.1926765E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9153594 magnetization 

  free energy =  -0.181011893125E+04  energy without entropy=  -0.181011893125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2914: real time      0.2939
  RMM-DIIS:  cpu time      1.4877: real time      1.5001
    ORTHCH:  cpu time      0.0709: real time      0.0722
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0115: real time      2.0290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1327831E-02  (-0.1373789E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9158590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6195
  0.6195

  free energy =  -0.181012025908E+04  energy without entropy=  -0.181012025908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.6888: real time      1.7033
    ORTHCH:  cpu time      0.0719: real time      0.0725
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2067: real time      2.2254

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.2390205E-03  (-0.2441748E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9162047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222  0.6222

  free energy =  -0.181012049810E+04  energy without entropy=  -0.181012049810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2841: real time      0.2862
  RMM-DIIS:  cpu time      1.1030: real time      1.1126
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5436: real time      1.5567

 eigenvalue-minimisations  :  1075
 total energy-change (2. order) :-0.2522524E-04  (-0.3444878E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9162047 magnetization 

  free energy =  -0.181012052333E+04  energy without entropy=  -0.181012052333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8028: real time      0.8084
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.12052333 eV

  energy  without entropy=    -1810.12052333  energy(sigma->0) =    -1810.12052333
 
 d Force = 0.7250235E-01[ 0.362E-01, 0.109E+00]  d Energy = 0.7293799E-01-0.436E-03
 d Force = 0.9424398E+00[ 0.754E+00, 0.113E+01]  d Ewald  = 0.9430149E+00-0.575E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     4.281764    0.809225
  FORCE total and by dimension   14.016193    3.306909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.120523  see above
  kinetic energy EKIN   =        12.007553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112971 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.2693: real time      0.3086
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135927.17 KBytes
  max/ min on nodes  :       6989.75       4314.36

    ORTHCH:  cpu time      0.2879: real time      0.2900
     LOOP+:  cpu time     11.4478: real time     11.5821


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      5.3556: real time      5.4093
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.5213: real time      5.5766

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.5876619E-01  (-0.1656421E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9152323 magnetization 

  free energy =  -0.181017926429E+04  energy without entropy=  -0.181017926429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0897
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2919: real time      0.2941
  RMM-DIIS:  cpu time      1.4652: real time      1.4776
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0114: real time      2.0292

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1247387E-02  (-0.1276259E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9148720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4278
  0.4278

  free energy =  -0.181018051168E+04  energy without entropy=  -0.181018051168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0194: real time      0.0196
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.6760: real time      1.6912
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1921: real time      2.2113

 eigenvalue-minimisations  :  1707
 total energy-change (2. order) :-0.2289439E-03  (-0.2315186E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9146318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.6951  0.6951

  free energy =  -0.181018074062E+04  energy without entropy=  -0.181018074062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2829: real time      0.2851
  RMM-DIIS:  cpu time      1.0657: real time      1.0753
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5056: real time      1.5187

 eigenvalue-minimisations  :  1034
 total energy-change (2. order) :-0.2071227E-04  (-0.3200649E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9146318 magnetization 

  free energy =  -0.181018076134E+04  energy without entropy=  -0.181018076134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8015: real time      0.8074
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.18076134 eV

  energy  without entropy=    -1810.18076134  energy(sigma->0) =    -1810.18076134
 
 d Force = 0.5980371E-01[ 0.220E-01, 0.976E-01]  d Energy = 0.6023801E-01-0.434E-03
 d Force = 0.9034987E+00[ 0.711E+00, 0.110E+01]  d Ewald  = 0.9040893E+00-0.591E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     4.624440    0.810841
  FORCE total and by dimension   14.044174    3.437804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.180761  see above
  kinetic energy EKIN   =        12.067451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113311 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
    WAVPRE:  cpu time      0.2518: real time      0.2906
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135917.21 KBytes
  max/ min on nodes  :       6988.35       4314.83

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     13.0126: real time     13.1713


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.7874: real time      3.8218
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9508: real time      3.9867

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4414126E-01  (-0.1562223E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9128093 magnetization 

  free energy =  -0.181022488188E+04  energy without entropy=  -0.181022488188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2899: real time      0.2923
  RMM-DIIS:  cpu time      1.4731: real time      1.4856
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9963: real time      2.0144

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1392388E-02  (-0.1493123E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9134925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6140
  0.6140

  free energy =  -0.181022627427E+04  energy without entropy=  -0.181022627427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.7275: real time      1.7422
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2443: real time      2.2631

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3283175E-03  (-0.3324777E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9141380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8984
  0.8984  0.8984

  free energy =  -0.181022660259E+04  energy without entropy=  -0.181022660259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.1206: real time      1.1304
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5626: real time      1.5759

 eigenvalue-minimisations  :  1075
 total energy-change (2. order) :-0.1628582E-04  (-0.3971193E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9141380 magnetization 

  free energy =  -0.181022661887E+04  energy without entropy=  -0.181022661887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8653: real time      0.8713
    FORCOR:  cpu time      0.1489: real time      0.1496
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.22661887 eV

  energy  without entropy=    -1810.22661887  energy(sigma->0) =    -1810.22661887
 
 d Force = 0.4542755E-01[ 0.670E-02, 0.842E-01]  d Energy = 0.4585754E-01-0.430E-03
 d Force = 0.8425050E+00[ 0.646E+00, 0.104E+01]  d Ewald  = 0.8430866E+00-0.582E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0903: 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     4.922659    0.816476
  FORCE total and by dimension   14.141781    3.858468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.226619  see above
  kinetic energy EKIN   =        12.113081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113538 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.2581: real time      0.3014
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135919.35 KBytes
  max/ min on nodes  :       6987.73       4314.56

    ORTHCH:  cpu time      0.2856: real time      0.2877
     LOOP+:  cpu time     11.6266: real time     11.7711


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time      3.8305: real time      3.8617
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9947: real time      4.0275

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2967101E-01  (-0.2248091E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9131237 magnetization 

  free energy =  -0.181025627360E+04  energy without entropy=  -0.181025627360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2885: real time      0.2908
  RMM-DIIS:  cpu time      1.4678: real time      1.4805
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9900: real time      2.0067

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1312316E-02  (-0.1387182E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9126180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7167
  0.7167

  free energy =  -0.181025758592E+04  energy without entropy=  -0.181025758592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0973: real time      0.0981
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.7009: real time      1.7178
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2486: real time      2.2695

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.2646416E-03  (-0.2683640E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9125638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  0.8161  0.8161

  free energy =  -0.181025785056E+04  energy without entropy=  -0.181025785056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.1578: real time      1.1677
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5966: real time      1.6101

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2235050E-04  (-0.3528558E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9125638 magnetization 

  free energy =  -0.181025787291E+04  energy without entropy=  -0.181025787291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8003: real time      0.8063
    FORCOR:  cpu time      0.1251: real time      0.1257
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.25787291 eV

  energy  without entropy=    -1810.25787291  energy(sigma->0) =    -1810.25787291
 
 d Force = 0.3084823E-01[-0.874E-02, 0.704E-01]  d Energy = 0.3125403E-01-0.406E-03
 d Force = 0.7637434E+00[ 0.566E+00, 0.962E+00]  d Ewald  = 0.7642869E+00-0.544E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     5.153020    0.826068
  FORCE total and by dimension   14.307915    4.175244
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.257873  see above
  kinetic energy EKIN   =        12.144243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113630 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.2548: real time      0.2918
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135911.70 KBytes
  max/ min on nodes  :       6986.55       4313.97

    ORTHCH:  cpu time      0.2836: real time      0.2859
     LOOP+:  cpu time     11.6089: real time     11.7445


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7131: real time      3.7442
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8764: real time      3.9092

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1673769E-01  (-0.1330852E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9115888 magnetization 

  free energy =  -0.181027458825E+04  energy without entropy=  -0.181027458825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.4579: real time      1.4706
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9803: real time      1.9970

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1178908E-02  (-0.1209228E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9119244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007

  free energy =  -0.181027576716E+04  energy without entropy=  -0.181027576716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.7208: real time      1.7359
    ORTHCH:  cpu time      0.0902: real time      0.0907
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2588: real time      2.2782

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.2489135E-03  (-0.2519646E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9122007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5858
  0.5858  0.5858

  free energy =  -0.181027601607E+04  energy without entropy=  -0.181027601607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0951
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.0732: real time      1.0827
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5334: real time      1.5536

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2585135E-04  (-0.2987888E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9122007 magnetization 

  free energy =  -0.181027604192E+04  energy without entropy=  -0.181027604192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.8021: real time      0.8076
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.27604192 eV

  energy  without entropy=    -1810.27604192  energy(sigma->0) =    -1810.27604192
 
 d Force = 0.1771504E-01[-0.221E-01, 0.575E-01]  d Energy = 0.1816901E-01-0.454E-03
 d Force = 0.6730922E+00[ 0.475E+00, 0.871E+00]  d Ewald  = 0.6735768E+00-0.485E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.296368    0.838922
  FORCE total and by dimension   14.530551    4.370044
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.276042  see above
  kinetic energy EKIN   =        12.162373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113669 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   308.714
 mean temperature <T/S>/<1/S>  :   308.714

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.013
    WAVPRE:  cpu time      0.2590: real time      0.3068
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135917.45 KBytes
  max/ min on nodes  :       6984.38       4314.27

    ORTHCH:  cpu time      0.2866: real time      0.2889
     LOOP+:  cpu time     11.4360: real time     11.5885


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0697
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6321: real time      3.6626
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7973: real time      3.8292

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7131886E-02  (-0.1260698E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9121247 magnetization 

  free energy =  -0.181028314796E+04  energy without entropy=  -0.181028314796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0766
    SETDIJ:  cpu time      0.0245: real time      0.0246
    EDDIAG:  cpu time      0.3263: real time      0.3288
  RMM-DIIS:  cpu time      1.4999: real time      1.5183
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0736: real time      0.0740
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0735: real time      2.0963

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1084925E-02  (-0.1124002E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9110919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5799
  0.5799

  free energy =  -0.181028423288E+04  energy without entropy=  -0.181028423288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2836: real time      0.2862
  RMM-DIIS:  cpu time      1.6556: real time      1.6708
    ORTHCH:  cpu time      0.0734: real time      0.0738
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1758: real time      2.1954

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.1987156E-03  (-0.2042347E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9106409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.6495  0.6495

  free energy =  -0.181028443160E+04  energy without entropy=  -0.181028443160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2815: real time      0.2841
  RMM-DIIS:  cpu time      1.0460: real time      1.0555
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4842: real time      1.4976

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) :-0.2024855E-04  (-0.2961078E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9106409 magnetization 

  free energy =  -0.181028445185E+04  energy without entropy=  -0.181028445185E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8038: real time      0.8099
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0621: real time      0.0623
    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  =     -1810.28445185 eV

  energy  without entropy=    -1810.28445185  energy(sigma->0) =    -1810.28445185
 
 d Force = 0.7927567E-02[-0.316E-01, 0.475E-01]  d Energy = 0.8409923E-02-0.482E-03
 d Force = 0.5772541E+00[ 0.381E+00, 0.773E+00]  d Ewald  = 0.5776612E+00-0.407E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0985


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.339634    0.854136
  FORCE total and by dimension   14.794069    4.430261
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.284452  see above
  kinetic energy EKIN   =        12.170794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113658 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.021
    WAVPRE:  cpu time      0.2558: real time      0.2854
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135909.24 KBytes
  max/ min on nodes  :       6984.76       4311.92

    ORTHCH:  cpu time      0.2974: real time      0.2997
     LOOP+:  cpu time     11.3295: real time     11.4771


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0688
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6758: real time      3.7062
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8416: real time      3.8735

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1841214E-02  (-0.1324789E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9091423 magnetization 

  free energy =  -0.181028627281E+04  energy without entropy=  -0.181028627281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0200: real time      0.0200
    EDDIAG:  cpu time      0.4115: real time      0.4142
  RMM-DIIS:  cpu time      1.4602: real time      1.4728
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1071: real time      2.1242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1106928E-02  (-0.1160326E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9097055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5828
  0.5828

  free energy =  -0.181028737974E+04  energy without entropy=  -0.181028737974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0934
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2814: real time      0.2838
  RMM-DIIS:  cpu time      1.6512: real time      1.6654
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1923: real time      2.2112

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) :-0.2046671E-03  (-0.2087823E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9101776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  0.8141  0.8141

  free energy =  -0.181028758441E+04  energy without entropy=  -0.181028758441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2820: real time      0.2842
  RMM-DIIS:  cpu time      1.0421: real time      1.0517
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4815: real time      1.4946

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.1702862E-04  (-0.3005937E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9101776 magnetization 

  free energy =  -0.181028760144E+04  energy without entropy=  -0.181028760144E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0739
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8012: real time      0.8069
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.28760144 eV

  energy  without entropy=    -1810.28760144  energy(sigma->0) =    -1810.28760144
 
 d Force = 0.2782178E-02[-0.363E-01, 0.419E-01]  d Energy = 0.3149590E-02-0.367E-03
 d Force = 0.4832215E+00[ 0.291E+00, 0.675E+00]  d Ewald  = 0.4835285E+00-0.307E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.282903    0.870867
  FORCE total and by dimension   15.083868    4.354381
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.287601  see above
  kinetic energy EKIN   =        12.174131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113470 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.027
    WAVPRE:  cpu time      0.2635: real time      0.2739
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135903.41 KBytes
  max/ min on nodes  :       6982.93       4311.80

    ORTHCH:  cpu time      0.2887: real time      0.2907
     LOOP+:  cpu time     11.4143: real time     11.5199


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0199
     EDDAV:  cpu time      3.7571: real time      3.7883
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9215: real time      3.9543

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2349207E-02  (-0.1477427E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9097797 magnetization 

  free energy =  -0.181028993361E+04  energy without entropy=  -0.181028993361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0683
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2882: real time      0.2905
  RMM-DIIS:  cpu time      1.4582: real time      1.4705
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9812: real time      1.9977

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1292706E-02  (-0.1363802E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9087388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.181029122632E+04  energy without entropy=  -0.181029122632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.7265: real time      1.7412
    ORTHCH:  cpu time      0.0723: real time      0.0727
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2416: real time      2.2615

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.2863002E-03  (-0.2921271E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9084071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588  0.7588

  free energy =  -0.181029151262E+04  energy without entropy=  -0.181029151262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2848: real time      0.2871
  RMM-DIIS:  cpu time      1.0831: real time      1.0924
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5254: real time      1.5382

 eigenvalue-minimisations  :  1057
 total energy-change (2. order) :-0.1854475E-04  (-0.3593894E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9084071 magnetization 

  free energy =  -0.181029153116E+04  energy without entropy=  -0.181029153116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7999: real time      0.8058
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.29153116 eV

  energy  without entropy=    -1810.29153116  energy(sigma->0) =    -1810.29153116
 
 d Force = 0.3593775E-02[-0.344E-01, 0.416E-01]  d Energy = 0.3929729E-02-0.336E-03
 d Force = 0.3978093E+00[ 0.212E+00, 0.583E+00]  d Ewald  = 0.3979995E+00-0.190E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.136053    0.888881
  FORCE total and by dimension   15.395878    4.151297
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.291531  see above
  kinetic energy EKIN   =        12.178329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113202 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.031
    WAVPRE:  cpu time      0.2586: real time      0.2685
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135902.72 KBytes
  max/ min on nodes  :       6983.57       4311.22

    ORTHCH:  cpu time      0.2897: real time      0.2920
     LOOP+:  cpu time     11.4592: real time     11.5658


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7249: real time      3.7570
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8908: real time      3.9244

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1043039E-01  (-0.1501824E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9069458 magnetization 

  free energy =  -0.181030194301E+04  energy without entropy=  -0.181030194301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3489: real time      0.3514
  RMM-DIIS:  cpu time      1.4589: real time      1.4714
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0414: real time      2.0581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1211565E-02  (-0.1242346E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9074850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5643
  0.5643

  free energy =  -0.181030315458E+04  energy without entropy=  -0.181030315458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.6835: real time      1.6978
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1995: real time      2.2179

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.2440176E-03  (-0.2499147E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9079639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  0.7065  0.7065

  free energy =  -0.181030339859E+04  energy without entropy=  -0.181030339859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0900
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.0915: real time      1.1021
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5550: real time      1.5694

 eigenvalue-minimisations  :  1042
 total energy-change (2. order) :-0.2078158E-04  (-0.3384510E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9079639 magnetization 

  free energy =  -0.181030341937E+04  energy without entropy=  -0.181030341937E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0997: real time      0.1003
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      0.8023: real time      0.8079
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1810.30341937 eV

  energy  without entropy=    -1810.30341937  energy(sigma->0) =    -1810.30341937
 
 d Force = 0.1158385E-01[-0.252E-01, 0.483E-01]  d Energy = 0.1188821E-01-0.304E-03
 d Force = 0.3272250E+00[ 0.149E+00, 0.505E+00]  d Ewald  = 0.3273062E+00-0.812E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     4.917792    0.907922
  FORCE total and by dimension   15.725679    4.724251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.303419  see above
  kinetic energy EKIN   =        12.190546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112873 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.033
    WAVPRE:  cpu time      0.3669: real time      0.4023
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135905.16 KBytes
  max/ min on nodes  :       6983.16       4309.69

    ORTHCH:  cpu time      0.2881: real time      0.2903
     LOOP+:  cpu time     11.6112: real time     11.7450


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.6536: real time      3.6832
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0805: real time      0.0810
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8223: real time      3.8537

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2658637E-01  (-0.1326317E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9075884 magnetization 

  free energy =  -0.181032998496E+04  energy without entropy=  -0.181032998496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.4685: real time      1.4823
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9916: real time      2.0095

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1119346E-02  (-0.1173855E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9064287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6145

  free energy =  -0.181033110431E+04  energy without entropy=  -0.181033110431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.6567: real time      1.6711
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1729: real time      2.1914

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.2091314E-03  (-0.2151615E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9059368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  0.8049  0.8049

  free energy =  -0.181033131344E+04  energy without entropy=  -0.181033131344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2844: real time      0.2868
  RMM-DIIS:  cpu time      1.0414: real time      1.0509
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0099: real time      0.0100
    --------------------------------------------
      LOOP:  cpu time      1.4923: real time      1.5054

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) :-0.1421604E-04  (-0.3126447E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9059368 magnetization 

  free energy =  -0.181033132765E+04  energy without entropy=  -0.181033132765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1226: real time      0.1233
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      0.8542: real time      0.8613
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.33132765 eV

  energy  without entropy=    -1810.33132765  energy(sigma->0) =    -1810.33132765
 
 d Force = 0.2764582E-01[-0.738E-02, 0.627E-01]  d Energy = 0.2790828E-01-0.262E-03
 d Force = 0.2762735E+00[ 0.107E+00, 0.445E+00]  d Ewald  = 0.2762563E+00 0.172E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.371018    0.926978
  FORCE total and by dimension   16.055731    5.320689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.331328  see above
  kinetic energy EKIN   =        12.218817
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112510 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.032
    WAVPRE:  cpu time      0.2500: real time      0.2906
    FEWALD:  cpu time      0.0122: real time      0.0123

 real space projection operators:
  total allocation   :     135905.84 KBytes
  max/ min on nodes  :       6983.17       4308.91

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     11.3621: real time     11.5002


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6417: real time      3.6723
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0775: real time      0.0780
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8087: real time      3.8408

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5112378E-01  (-0.1426589E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9039191 magnetization 

  free energy =  -0.181038243722E+04  energy without entropy=  -0.181038243722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0976: real time      0.0984
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2887: real time      0.2910
  RMM-DIIS:  cpu time      1.4693: real time      1.4821
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0236: real time      2.0406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1186036E-02  (-0.1243499E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9044861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6204
  0.6204

  free energy =  -0.181038362325E+04  energy without entropy=  -0.181038362325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3430: real time      0.3455
  RMM-DIIS:  cpu time      1.7554: real time      1.7709
    ORTHCH:  cpu time      0.0794: real time      0.0799
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3404: real time      2.3601

 eigenvalue-minimisations  :  1741
 total energy-change (2. order) :-0.2365416E-03  (-0.2439243E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9049766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  0.7365  0.7365

  free energy =  -0.181038385979E+04  energy without entropy=  -0.181038385979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2841: real time      0.2881
  RMM-DIIS:  cpu time      1.0702: real time      1.0797
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5114: real time      1.5261

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1460904E-04  (-0.3086231E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9049766 magnetization 

  free energy =  -0.181038387440E+04  energy without entropy=  -0.181038387440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8016: real time      0.8074
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.38387440 eV

  energy  without entropy=    -1810.38387440  energy(sigma->0) =    -1810.38387440
 
 d Force = 0.5235654E-01[ 0.192E-01, 0.855E-01]  d Energy = 0.5254675E-01-0.190E-03
 d Force = 0.2476149E+00[ 0.876E-01, 0.408E+00]  d Ewald  = 0.2475200E+00 0.949E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.893050    0.944793
  FORCE total and by dimension   16.364293    5.808649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.383874  see above
  kinetic energy EKIN   =        12.271739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112136 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.030
    WAVPRE:  cpu time      0.2524: real time      0.2902
    FEWALD:  cpu time      0.0097: real time      0.0097

 real space projection operators:
  total allocation   :     135897.26 KBytes
  max/ min on nodes  :       6982.80       4310.31

    ORTHCH:  cpu time      0.2868: real time      0.2889
     LOOP+:  cpu time     11.4629: real time     11.5986


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6482: real time      3.6777
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0758: real time      0.0764
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8135: real time      3.8447

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.8385299E-01  (-0.1537341E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9034292 magnetization 

  free energy =  -0.181046771279E+04  energy without entropy=  -0.181046771279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2884: real time      0.2907
  RMM-DIIS:  cpu time      1.5108: real time      1.5235
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0330: real time      2.0497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1255773E-02  (-0.1284529E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9028651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5437
  0.5437

  free energy =  -0.181046896856E+04  energy without entropy=  -0.181046896856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.3530: real time      0.3556
  RMM-DIIS:  cpu time      1.7510: real time      1.7660
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3382: real time      2.3576

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.2777447E-03  (-0.2836827E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9025349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  0.6225  0.6225

  free energy =  -0.181046924631E+04  energy without entropy=  -0.181046924631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0957
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.0787: real time      1.0884
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5187: real time      1.5597

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2109553E-04  (-0.3315083E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9025349 magnetization 

  free energy =  -0.181046926740E+04  energy without entropy=  -0.181046926740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7990: real time      0.8051
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.46926740 eV

  energy  without entropy=    -1810.46926740  energy(sigma->0) =    -1810.46926740
 
 d Force = 0.8521647E-01[ 0.538E-01, 0.117E+00]  d Energy = 0.8539300E-01-0.177E-03
 d Force = 0.2405939E+00[ 0.888E-01, 0.392E+00]  d Ewald  = 0.2404569E+00 0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     6.265027    0.959619
  FORCE total and by dimension   16.621091    6.141307
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.469267  see above
  kinetic energy EKIN   =        12.357389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111879 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.024
    WAVPRE:  cpu time      0.2576: real time      0.2686
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135895.18 KBytes
  max/ min on nodes  :       6982.50       4308.31

    ORTHCH:  cpu time      0.2885: real time      0.2906
     LOOP+:  cpu time     11.4879: real time     11.6224


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7052: real time      3.7368
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8673: real time      3.9004

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1232003E+00  (-0.1634348E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8989390 magnetization 

  free energy =  -0.181059244665E+04  energy without entropy=  -0.181059244665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2919: real time      0.2943
  RMM-DIIS:  cpu time      1.5109: real time      1.5266
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0364: real time      2.0563

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1248775E-02  (-0.1283959E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9001035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4806
  0.4806

  free energy =  -0.181059369543E+04  energy without entropy=  -0.181059369543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2832: real time      0.2857
  RMM-DIIS:  cpu time      1.7091: real time      1.7235
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2267: real time      2.2454

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.2716953E-03  (-0.2758497E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9009809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.6698  0.6698

  free energy =  -0.181059396712E+04  energy without entropy=  -0.181059396712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2819: real time      0.2840
  RMM-DIIS:  cpu time      1.0797: real time      1.0917
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5189: real time      1.5355

 eigenvalue-minimisations  :  1041
 total energy-change (2. order) :-0.1963473E-04  (-0.3448906E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9009809 magnetization 

  free energy =  -0.181059398676E+04  energy without entropy=  -0.181059398676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8026: real time      0.8081
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.59398676 eV

  energy  without entropy=    -1810.59398676  energy(sigma->0) =    -1810.59398676
 
 d Force = 0.1244717E+00[ 0.943E-01, 0.155E+00]  d Energy = 0.1247194E+00-0.248E-03
 d Force = 0.2510429E+00[ 0.106E+00, 0.397E+00]  d Ewald  = 0.2509120E+00 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.452367    0.969455
  FORCE total and by dimension   16.791460    6.282022
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.593987  see above
  kinetic energy EKIN   =        12.482085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.111902 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.017
    WAVPRE:  cpu time      0.2605: real time      0.2724
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135890.16 KBytes
  max/ min on nodes  :       6982.94       4305.29

    ORTHCH:  cpu time      0.2890: real time      0.2912
     LOOP+:  cpu time     11.4425: real time     11.5576


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.7319: real time      3.7621
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8957: real time      3.9273

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1661676E+00  (-0.1403849E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.8982538 magnetization 

  free energy =  -0.181076013469E+04  energy without entropy=  -0.181076013469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2897: real time      0.2919
  RMM-DIIS:  cpu time      1.4598: real time      1.4722
    ORTHCH:  cpu time      0.0726: real time      0.0730
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9860: real time      2.0023

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1099841E-02  (-0.1139953E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.8980567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5116
  0.5116

  free energy =  -0.181076123453E+04  energy without entropy=  -0.181076123453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3499: real time      0.3523
  RMM-DIIS:  cpu time      1.6568: real time      1.6715
    ORTHCH:  cpu time      0.0717: real time      0.0721
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2430: real time      2.2619

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.2046807E-03  (-0.2093775E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.8979560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  0.7961  0.7961

  free energy =  -0.181076143921E+04  energy without entropy=  -0.181076143921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.0749: real time      1.0844
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5162: real time      1.5293

 eigenvalue-minimisations  :  1029
 total energy-change (2. order) :-0.1504419E-04  (-0.3019030E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.8979560 magnetization 

  free energy =  -0.181076145426E+04  energy without entropy=  -0.181076145426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8025: real time      0.8083
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.76145426 eV

  energy  without entropy=    -1810.76145426  energy(sigma->0) =    -1810.76145426
 
 d Force = 0.1673467E+00[ 0.138E+00, 0.197E+00]  d Energy = 0.1674675E+00-0.121E-03
 d Force = 0.2711927E+00[ 0.129E+00, 0.413E+00]  d Ewald  = 0.2711027E+00 0.900E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.438750    0.972378
  FORCE total and by dimension   16.842083    6.208831
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.761454  see above
  kinetic energy EKIN   =        12.649391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112063 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
    WAVPRE:  cpu time      0.6522: real time      0.7036
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135887.87 KBytes
  max/ min on nodes  :       6980.91       4304.87

    ORTHCH:  cpu time      0.2889: real time      0.2910
     LOOP+:  cpu time     11.8228: real time     11.9701


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7658: real time      3.7965
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9283: real time      3.9605

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2081932E+00  (-0.1652833E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.8929932 magnetization 

  free energy =  -0.181096963239E+04  energy without entropy=  -0.181096963239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0884
    SETDIJ:  cpu time      0.0200: real time      0.0200
    EDDIAG:  cpu time      0.4643: real time      0.4695
  RMM-DIIS:  cpu time      1.4798: real time      1.4922
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2002: real time      2.2196

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1194421E-02  (-0.1245844E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.8945753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6547
  0.6547

  free energy =  -0.181097082681E+04  energy without entropy=  -0.181097082681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      1.6700: real time      1.6850
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1868: real time      2.2058

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.2165356E-03  (-0.2207566E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.8955041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  0.8197  0.8197

  free energy =  -0.181097104335E+04  energy without entropy=  -0.181097104335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.0822: real time      1.0917
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5216: real time      1.5345

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.1853329E-04  (-0.3192401E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.8955041 magnetization 

  free energy =  -0.181097106188E+04  energy without entropy=  -0.181097106188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0760: real time      0.0764
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7979: real time      0.8034
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.97106188 eV

  energy  without entropy=    -1810.97106188  energy(sigma->0) =    -1810.97106188
 
 d Force = 0.2095293E+00[ 0.179E+00, 0.240E+00]  d Energy = 0.2096076E+00-0.783E-04
 d Force = 0.2908721E+00[ 0.149E+00, 0.433E+00]  d Ewald  = 0.2908566E+00 0.155E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.228421    0.968070
  FORCE total and by dimension   16.767467    5.917129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.971062  see above
  kinetic energy EKIN   =        12.858598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.112464 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   319.677
 mean temperature <T/S>/<1/S>  :   319.677

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time      0.3324: real time      0.5557
    FEWALD:  cpu time      0.0152: real time      0.0153

 real space projection operators:
  total allocation   :     135891.24 KBytes
  max/ min on nodes  :       6980.85       4304.64

    ORTHCH:  cpu time      0.3168: real time      0.3191
     LOOP+:  cpu time     11.7331: real time     12.0548


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0833
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.7233: real time      3.7540
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9026: real time      3.9349

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2441844E+00  (-0.1477223E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.8903969 magnetization 

  free energy =  -0.181121522778E+04  energy without entropy=  -0.181121522778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0723
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2897: real time      0.2921
  RMM-DIIS:  cpu time      1.4729: real time      1.4864
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9984: real time      2.0195

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1556679E-02  (-0.1591739E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.8915714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6940
  0.6940

  free energy =  -0.181121678446E+04  energy without entropy=  -0.181121678446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1009
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.7629: real time      1.7850
    ORTHCH:  cpu time      0.0709: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3150: real time      2.3415

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3772969E-03  (-0.3826355E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.8921293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6500
  0.6500  0.6500

  free energy =  -0.181121716175E+04  energy without entropy=  -0.181121716175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.1559: real time      1.1667
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5930: real time      1.6076

 eigenvalue-minimisations  :  1055
 total energy-change (2. order) :-0.2751609E-04  (-0.3602471E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.8921293 magnetization 

  free energy =  -0.181121718927E+04  energy without entropy=  -0.181121718927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0740
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7934: real time      0.8003
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0020: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.21718927 eV

  energy  without entropy=    -1811.21718927  energy(sigma->0) =    -1811.21718927
 
 d Force = 0.2459067E+00[ 0.213E+00, 0.279E+00]  d Energy = 0.2461274E+00-0.221E-03
 d Force = 0.2992019E+00[ 0.154E+00, 0.444E+00]  d Ewald  = 0.2992620E+00-0.601E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0998


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.848190    0.956943
  FORCE total and by dimension   16.574743    5.420218
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.217189  see above
  kinetic energy EKIN   =        13.103933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.113256 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.988
    WAVPRE:  cpu time      0.2579: real time      0.2873
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135894.00 KBytes
  max/ min on nodes  :       6982.27       4305.81

    ORTHCH:  cpu time      0.2884: real time      0.2908
     LOOP+:  cpu time     11.5889: real time     11.7368


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0691
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.8426: real time      3.8759
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0074: real time      4.0421

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2708342E+00  (-0.2284657E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -31.8865480 magnetization 

  free energy =  -0.181148799599E+04  energy without entropy=  -0.181148799599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0694
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2907: real time      0.2932
  RMM-DIIS:  cpu time      1.4896: real time      1.5027
    ORTHCH:  cpu time      0.1061: real time      0.1070
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0519: real time      2.0697

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1618203E-02  (-0.1648346E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -31.8881903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5934
  0.5934

  free energy =  -0.181148961419E+04  energy without entropy=  -0.181148961419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0983
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2845: real time      0.2869
  RMM-DIIS:  cpu time      1.7376: real time      1.7526
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2862: real time      2.3060

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.2782354E-03  (-0.2830219E-03)
 number of electron    1199.9999947 magnetization 
 augmentation part      -31.8891414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5583
  0.5583  0.5583

  free energy =  -0.181148989243E+04  energy without entropy=  -0.181148989243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0689
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2818: real time      0.2850
  RMM-DIIS:  cpu time      1.1186: real time      1.1289
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5584: real time      1.5740

 eigenvalue-minimisations  :  1093
 total energy-change (2. order) :-0.3086514E-04  (-0.3759289E-04)
 number of electron    1199.9999947 magnetization 
 augmentation part      -31.8891414 magnetization 

  free energy =  -0.181148992329E+04  energy without entropy=  -0.181148992329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7998: real time      0.8055
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.48992329 eV

  energy  without entropy=    -1811.48992329  energy(sigma->0) =    -1811.48992329
 
 d Force = 0.2724613E+00[ 0.237E+00, 0.308E+00]  d Energy = 0.2727340E+00-0.273E-03
 d Force = 0.2871125E+00[ 0.136E+00, 0.438E+00]  d Ewald  = 0.2872487E+00-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.347648    0.940329
  FORCE total and by dimension   16.286969    4.747577
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.489923  see above
  kinetic energy EKIN   =        13.375648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.114276 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.981
    WAVPRE:  cpu time      0.2599: real time      0.2716
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135889.33 KBytes
  max/ min on nodes  :       6981.80       4305.58

    ORTHCH:  cpu time      0.2918: real time      0.2940
     LOOP+:  cpu time     11.7177: real time     11.8320


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8419: real time      3.8765
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.0059: real time      4.0420

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2845563E+00  (-0.1658084E-02)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8838456 magnetization 

  free energy =  -0.181177444873E+04  energy without entropy=  -0.181177444873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2924: real time      0.2947
  RMM-DIIS:  cpu time      1.4951: real time      1.5076
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0853: real time      0.0878
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      2.0362: real time      2.0547

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1697138E-02  (-0.1721717E-02)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8850277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4356
  0.4356

  free energy =  -0.181177614586E+04  energy without entropy=  -0.181177614586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0931
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2997: real time      0.3022
  RMM-DIIS:  cpu time      1.7005: real time      1.7153
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2413: real time      2.2784

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2817861E-03  (-0.2906315E-03)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8856310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678  0.5678

  free energy =  -0.181177642765E+04  energy without entropy=  -0.181177642765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.1145: real time      1.1240
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5538: real time      1.5670

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2806711E-04  (-0.3961353E-04)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8856310 magnetization 

  free energy =  -0.181177645572E+04  energy without entropy=  -0.181177645572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7983: real time      0.8042
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1811.77645572 eV

  energy  without entropy=    -1811.77645572  energy(sigma->0) =    -1811.77645572
 
 d Force = 0.2862218E+00[ 0.247E+00, 0.326E+00]  d Energy = 0.2865324E+00-0.311E-03
 d Force = 0.2488079E+00[ 0.906E-01, 0.407E+00]  d Ewald  = 0.2490102E+00-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.797052    0.921183
  FORCE total and by dimension   15.955360    4.023497
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.776456  see above
  kinetic energy EKIN   =        13.661055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.115401 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.977
    WAVPRE:  cpu time      0.2580: real time      0.2723
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135895.01 KBytes
  max/ min on nodes  :       6981.03       4306.05

    ORTHCH:  cpu time      0.2852: real time      0.2874
     LOOP+:  cpu time     11.6367: real time     11.7724


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7912: real time      3.8228
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0994: real time      0.0999
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9810: real time      4.0142

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2838560E+00  (-0.2284530E-02)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8788042 magnetization 

  free energy =  -0.181206028370E+04  energy without entropy=  -0.181206028370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.4589: real time      1.4711
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9837: real time      2.0002

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1842969E-02  (-0.1885765E-02)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8810981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4433
  0.4433

  free energy =  -0.181206212667E+04  energy without entropy=  -0.181206212667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.6991: real time      1.7133
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2158: real time      2.2342

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.2883835E-03  (-0.2987679E-03)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8824175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  0.7224  0.7224

  free energy =  -0.181206241505E+04  energy without entropy=  -0.181206241505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.1477: real time      1.1576
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5875: real time      1.6011

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.2306294E-04  (-0.4324202E-04)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8824175 magnetization 

  free energy =  -0.181206243811E+04  energy without entropy=  -0.181206243811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8016: real time      0.8072
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1812.06243811 eV

  energy  without entropy=    -1812.06243811  energy(sigma->0) =    -1812.06243811
 
 d Force = 0.2856685E+00[ 0.242E+00, 0.329E+00]  d Energy = 0.2859824E+00-0.314E-03
 d Force = 0.1835603E+00[ 0.179E-01, 0.349E+00]  d Ewald  = 0.1838079E+00-0.248E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.287130    0.902527
  FORCE total and by dimension   15.632230    4.161010
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.062438  see above
  kinetic energy EKIN   =        13.945956
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.116482 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.977
    WAVPRE:  cpu time      0.2564: real time      0.2968
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135900.26 KBytes
  max/ min on nodes  :       6981.64       4304.74

    ORTHCH:  cpu time      0.2851: real time      0.2872
     LOOP+:  cpu time     11.5537: real time     11.6901


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9661: real time      3.9974
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.1297: real time      4.1625

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2688387E+00  (-0.2358622E-02)
 number of electron    1199.9999937 magnetization 
 augmentation part      -31.8757659 magnetization 

  free energy =  -0.181233125376E+04  energy without entropy=  -0.181233125376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2876: real time      0.2899
  RMM-DIIS:  cpu time      1.4667: real time      1.4789
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9879: real time      2.0042

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2219049E-02  (-0.2307287E-02)
 number of electron    1199.9999937 magnetization 
 augmentation part      -31.8779971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.181233347281E+04  energy without entropy=  -0.181233347281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0901
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2799: real time      0.2820
  RMM-DIIS:  cpu time      1.7159: real time      1.7307
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2542: real time      2.2731

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4379326E-03  (-0.4506288E-03)
 number of electron    1199.9999937 magnetization 
 augmentation part      -31.8791149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8526
  0.8526  0.8526

  free energy =  -0.181233391074E+04  energy without entropy=  -0.181233391074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2838
  RMM-DIIS:  cpu time      1.1954: real time      1.2054
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6342: real time      1.6487

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.2618808E-04  (-0.5109887E-04)
 number of electron    1199.9999937 magnetization 
 augmentation part      -31.8791149 magnetization 

  free energy =  -0.181233393693E+04  energy without entropy=  -0.181233393693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7978: real time      0.8038
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.33393693 eV

  energy  without entropy=    -1812.33393693  energy(sigma->0) =    -1812.33393693
 
 d Force = 0.2711775E+00[ 0.224E+00, 0.319E+00]  d Energy = 0.2714988E+00-0.321E-03
 d Force = 0.9549005E-01[-0.764E-01, 0.267E+00]  d Ewald  = 0.9575642E-01-0.266E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.329284    0.887926
  FORCE total and by dimension   15.379334    4.306136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.333937  see above
  kinetic energy EKIN   =        14.216521
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.117416 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.2572: real time      0.2939
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135899.62 KBytes
  max/ min on nodes  :       6982.05       4303.35

    ORTHCH:  cpu time      0.2851: real time      0.2873
     LOOP+:  cpu time     11.7851: real time     11.9203


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0682
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.9397: real time      3.9723
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0763: real time      0.0769
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1060: real time      4.1403

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.2428716E+00  (-0.2530384E-02)
 number of electron    1199.9999938 magnetization 
 augmentation part      -31.8737337 magnetization 

  free energy =  -0.181257678234E+04  energy without entropy=  -0.181257678234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2875: real time      0.2897
  RMM-DIIS:  cpu time      1.4647: real time      1.4770
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9853: real time      2.0015

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2299665E-02  (-0.2366234E-02)
 number of electron    1199.9999938 magnetization 
 augmentation part      -31.8756748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  0.7377

  free energy =  -0.181257908201E+04  energy without entropy=  -0.181257908201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0718
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.6804: real time      1.6948
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0832: real time      0.0837
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      2.2061: real time      2.2299

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.3483354E-03  (-0.3593729E-03)
 number of electron    1199.9999938 magnetization 
 augmentation part      -31.8765982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  0.7860  0.7860

  free energy =  -0.181257943034E+04  energy without entropy=  -0.181257943034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1217: real time      0.1225
    SETDIJ:  cpu time      0.0186: real time      0.0186
    EDDIAG:  cpu time      0.2829: real time      0.2851
  RMM-DIIS:  cpu time      1.1859: real time      1.1962
    ORTHCH:  cpu time      0.1095: real time      0.1101
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7193: real time      1.7333

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.3641003E-04  (-0.4978519E-04)
 number of electron    1199.9999938 magnetization 
 augmentation part      -31.8765982 magnetization 

  free energy =  -0.181257946675E+04  energy without entropy=  -0.181257946675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0765: real time      0.0770
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8252: real time      0.8310
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1812.57946675 eV

  energy  without entropy=    -1812.57946675  energy(sigma->0) =    -1812.57946675
 
 d Force = 0.2451973E+00[ 0.195E+00, 0.295E+00]  d Energy = 0.2455298E+00-0.333E-03
 d Force =-0.6782410E-02[-0.183E+00, 0.169E+00]  d Ewald  =-0.6500437E-02-0.282E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: 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     4.486721    0.879506
  FORCE total and by dimension   15.233486    4.445532
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.579467  see above
  kinetic energy EKIN   =        14.461337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118130 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2588: real time      0.2691
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135895.77 KBytes
  max/ min on nodes  :       6982.78       4301.12

    ORTHCH:  cpu time      0.2896: real time      0.2919
     LOOP+:  cpu time     11.8314: real time     11.9450


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0193
     EDDAV:  cpu time      3.7729: real time      3.8038
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9385: real time      3.9709

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2092244E+00  (-0.2786478E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -31.8726471 magnetization 

  free energy =  -0.181278865477E+04  energy without entropy=  -0.181278865477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2882: real time      0.2905
  RMM-DIIS:  cpu time      1.4718: real time      1.4848
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9966: real time      2.0138

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2425185E-02  (-0.2461031E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -31.8735013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712

  free energy =  -0.181279107995E+04  energy without entropy=  -0.181279107995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2835: real time      0.2860
  RMM-DIIS:  cpu time      1.6751: real time      1.7348
    ORTHCH:  cpu time      0.1230: real time      0.1237
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.1081: real time      0.1086
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2809: real time      2.3451

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.3351046E-03  (-0.3496363E-03)
 number of electron    1199.9999942 magnetization 
 augmentation part      -31.8739386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  0.5948  0.5948

  free energy =  -0.181279141506E+04  energy without entropy=  -0.181279141506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0846
    SETDIJ:  cpu time      0.0343: real time      0.0345
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.2227: real time      1.2336
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6945: real time      1.7092

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.4372455E-04  (-0.5159785E-04)
 number of electron    1199.9999942 magnetization 
 augmentation part      -31.8739386 magnetization 

  free energy =  -0.181279145878E+04  energy without entropy=  -0.181279145878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0751
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8032: real time      0.8093
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0609: real time      0.0612
    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  =     -1812.79145878 eV

  energy  without entropy=    -1812.79145878  energy(sigma->0) =    -1812.79145878
 
 d Force = 0.2116428E+00[ 0.160E+00, 0.264E+00]  d Energy = 0.2119920E+00-0.349E-03
 d Force =-0.1120402E+00[-0.290E+00, 0.656E-01]  d Ewald  =-0.1117635E+00-0.277E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: 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     4.636219    0.878770
  FORCE total and by dimension   15.220736    4.572383
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.791459  see above
  kinetic energy EKIN   =        14.672866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118592 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.2553: real time      0.2914
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135897.42 KBytes
  max/ min on nodes  :       6983.02       4300.53

    ORTHCH:  cpu time      0.2847: real time      0.2870
     LOOP+:  cpu time     11.6948: real time     11.8751


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0687
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6049: real time      3.6353
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0771: real time      0.0776
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7730: real time      3.8050

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1722667E+00  (-0.2832916E-02)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8701175 magnetization 

  free energy =  -0.181296368173E+04  energy without entropy=  -0.181296368173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0917
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.4606: real time      1.4731
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0099: real time      2.0266

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2502211E-02  (-0.2530230E-02)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8714009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4589
  0.4589

  free energy =  -0.181296618394E+04  energy without entropy=  -0.181296618394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2863: real time      0.2886
  RMM-DIIS:  cpu time      1.7767: real time      1.7921
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2983: real time      2.3178

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.3337297E-03  (-0.3479998E-03)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8720707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5400
  0.5400  0.5400

  free energy =  -0.181296651767E+04  energy without entropy=  -0.181296651767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2846: real time      0.2871
  RMM-DIIS:  cpu time      1.2146: real time      1.2256
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6562: real time      1.6711

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.4218071E-04  (-0.5353599E-04)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.8720707 magnetization 

  free energy =  -0.181296655985E+04  energy without entropy=  -0.181296655985E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7992: real time      0.8049
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0602: real time      0.0606
    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  =     -1812.96655985 eV

  energy  without entropy=    -1812.96655985  energy(sigma->0) =    -1812.96655985
 
 d Force = 0.1747821E+00[ 0.122E+00, 0.227E+00]  d Energy = 0.1751011E+00-0.319E-03
 d Force =-0.2080961E+00[-0.385E+00,-0.316E-01]  d Ewald  =-0.2078194E+00-0.277E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     4.762636    0.885827
  FORCE total and by dimension   15.342979    4.674416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.966560  see above
  kinetic energy EKIN   =        14.847803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118757 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.020
    WAVPRE:  cpu time      0.2533: real time      0.2924
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135902.90 KBytes
  max/ min on nodes  :       6984.12       4298.40

    ORTHCH:  cpu time      0.2865: real time      0.2885
     LOOP+:  cpu time     11.5160: real time     11.6525


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.5548: real time      3.5837
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.7190: real time      3.7495

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.1365868E+00  (-0.2934211E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.8691717 magnetization 

  free energy =  -0.181310310448E+04  energy without entropy=  -0.181310310448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2890: real time      0.2912
  RMM-DIIS:  cpu time      1.4782: real time      1.4914
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9996: real time      2.0169

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2607071E-02  (-0.2642010E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.8698429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3453
  0.3453

  free energy =  -0.181310571155E+04  energy without entropy=  -0.181310571155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7082: real time      1.7233
    ORTHCH:  cpu time      0.0721: real time      0.0725
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2249: real time      2.2440

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.3592585E-03  (-0.3726932E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.8700500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704  0.6704

  free energy =  -0.181310607081E+04  energy without entropy=  -0.181310607081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.2292: real time      1.2409
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6679: real time      1.6833

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3720589E-04  (-0.5723975E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.8700500 magnetization 

  free energy =  -0.181310610802E+04  energy without entropy=  -0.181310610802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8086: real time      0.8146
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1813.10610802 eV

  energy  without entropy=    -1813.10610802  energy(sigma->0) =    -1813.10610802
 
 d Force = 0.1392298E+00[ 0.874E-01, 0.191E+00]  d Energy = 0.1395482E+00-0.318E-03
 d Force =-0.2841308E+00[-0.457E+00,-0.111E+00]  d Ewald  =-0.2838449E+00-0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.850515    0.899044
  FORCE total and by dimension   15.571898    4.739213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.106108  see above
  kinetic energy EKIN   =        14.987407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118701 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.030
    WAVPRE:  cpu time      0.2608: real time      0.3012
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135886.99 KBytes
  max/ min on nodes  :       6982.92       4295.07

    ORTHCH:  cpu time      0.2892: real time      0.2915
     LOOP+:  cpu time     11.4095: real time     11.5474


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      4.8089: real time      4.8443
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1309: real time      0.1316
    MIXING:  cpu time      0.0259: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time      5.0522: real time      5.0895

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1053003E+00  (-0.3028768E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.8674810 magnetization 

  free energy =  -0.181321137113E+04  energy without entropy=  -0.181321137113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1028: real time      0.1037
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2891: real time      0.2913
  RMM-DIIS:  cpu time      1.4584: real time      1.4712
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0184: real time      2.0353

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3140774E-02  (-0.3267670E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.8684051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5808
  0.5808

  free energy =  -0.181321451190E+04  energy without entropy=  -0.181321451190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2807: real time      0.2829
  RMM-DIIS:  cpu time      1.7184: real time      1.7343
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2328: real time      2.2527

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.6071327E-03  (-0.6208438E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.8689049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9242
  0.9242  0.9242

  free energy =  -0.181321511903E+04  energy without entropy=  -0.181321511903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time      0.9809: real time      1.7423
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.3039: real time      1.3155
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6578: real time      3.4337

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) :-0.4197442E-04  (-0.7258076E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.8689049 magnetization 

  free energy =  -0.181321516101E+04  energy without entropy=  -0.181321516101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8695: real time      0.8756
    FORCOR:  cpu time      0.1302: real time      0.1309
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1813.21516101 eV

  energy  without entropy=    -1813.21516101  energy(sigma->0) =    -1813.21516101
 
 d Force = 0.1088115E+00[ 0.584E-01, 0.159E+00]  d Energy = 0.1090530E+00-0.241E-03
 d Force =-0.3325767E+00[-0.502E+00,-0.164E+00]  d Ewald  =-0.3322634E+00-0.313E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1146: real time      0.1153


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.934035    0.915781
  FORCE total and by dimension   15.861787    4.756572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.215161  see above
  kinetic energy EKIN   =        15.096733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118428 eV

  maximum distance moved by ions :      0.24E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   368.365
 mean temperature <T/S>/<1/S>  :   368.365

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.034
    WAVPRE:  cpu time      0.2684: real time      0.3082
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135889.67 KBytes
  max/ min on nodes  :       6984.17       4293.05

    ORTHCH:  cpu time      0.2860: real time      0.2884
     LOOP+:  cpu time     13.8542: real time     14.7591


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0826
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8854: real time      3.9170
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0640: real time      4.0971

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8260933E-01  (-0.3583678E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -31.8670904 magnetization 

  free energy =  -0.181329772836E+04  energy without entropy=  -0.181329772836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0693
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2902: real time      0.2924
  RMM-DIIS:  cpu time      1.4616: real time      1.4748
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9881: real time      2.0053

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2967588E-02  (-0.3112786E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -31.8673079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8446
  0.8446

  free energy =  -0.181330069595E+04  energy without entropy=  -0.181330069595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0720
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.7428: real time      1.7572
    ORTHCH:  cpu time      0.1152: real time      0.1158
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0754: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3043: real time      2.3273

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.4696823E-03  (-0.4779293E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -31.8674863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9119
  0.9119  0.9119

  free energy =  -0.181330116563E+04  energy without entropy=  -0.181330116563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1133
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3557: real time      0.3582
  RMM-DIIS:  cpu time      1.2844: real time      1.2952
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8433: real time      1.8580

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.5339863E-04  (-0.6845026E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -31.8674863 magnetization 

  free energy =  -0.181330121903E+04  energy without entropy=  -0.181330121903E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8088
    FORCOR:  cpu time      0.1255: real time      0.1261
    FORHAR:  cpu time      0.0602: real time      0.0606
    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  =     -1813.30121903 eV

  energy  without entropy=    -1813.30121903  energy(sigma->0) =    -1813.30121903
 
 d Force = 0.8584408E-01[ 0.373E-01, 0.134E+00]  d Energy = 0.8605802E-01-0.214E-03
 d Force =-0.3506463E+00[-0.516E+00,-0.186E+00]  d Ewald  =-0.3502618E+00-0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.1086


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.059044    0.933041
  FORCE total and by dimension   16.160741    4.723376
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.301219  see above
  kinetic energy EKIN   =        15.183138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118081 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.031
    WAVPRE:  cpu time      0.2576: real time      0.2877
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135892.45 KBytes
  max/ min on nodes  :       6985.59       4290.12

    ORTHCH:  cpu time      0.2846: real time      0.2868
     LOOP+:  cpu time     11.9871: real time     12.1359


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.5989: real time      3.6286
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0756: real time      0.0762
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.7637: real time      3.7950

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.6773798E-01  (-0.5027449E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.8664753 magnetization 

  free energy =  -0.181336890361E+04  energy without entropy=  -0.181336890361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0691
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.4090: real time      0.4116
  RMM-DIIS:  cpu time      1.5999: real time      1.6141
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2443: real time      2.2629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3010556E-02  (-0.3065859E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.8664804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  0.7818

  free energy =  -0.181337191417E+04  energy without entropy=  -0.181337191417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0797
    SETDIJ:  cpu time      0.0212: real time      0.0213
    EDDIAG:  cpu time      0.3774: real time      0.3798
  RMM-DIIS:  cpu time      1.6775: real time      1.6915
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3029: real time      2.3212

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.4393936E-03  (-0.4517648E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.8664243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014  0.6014

  free energy =  -0.181337235356E+04  energy without entropy=  -0.181337235356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2853
  RMM-DIIS:  cpu time      1.3075: real time      1.3190
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7478: real time      1.7629

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.6501435E-04  (-0.7098862E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.8664243 magnetization 

  free energy =  -0.181337241858E+04  energy without entropy=  -0.181337241858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8008: real time      0.8065
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1813.37241858 eV

  energy  without entropy=    -1813.37241858  energy(sigma->0) =    -1813.37241858
 
 d Force = 0.7100203E-01[ 0.242E-01, 0.118E+00]  d Energy = 0.7119954E-01-0.198E-03
 d Force =-0.3411221E+00[-0.504E+00,-0.178E+00]  d Ewald  =-0.3406111E+00-0.511E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.082533    0.947261
  FORCE total and by dimension   16.407045    4.633023
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.372419  see above
  kinetic energy EKIN   =        15.254629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.117790 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.022
    WAVPRE:  cpu time      0.2613: real time      0.2718
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135887.98 KBytes
  max/ min on nodes  :       6985.97       4288.52

    ORTHCH:  cpu time      0.2869: real time      0.2891
     LOOP+:  cpu time     11.8595: real time     11.9688


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6320: real time      3.6622
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7972: real time      3.8289

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5974160E-01  (-0.3683843E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.8648303 magnetization 

  free energy =  -0.181343209516E+04  energy without entropy=  -0.181343209516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0908
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2924: real time      0.2946
  RMM-DIIS:  cpu time      1.5057: real time      1.5205
    ORTHCH:  cpu time      0.0715: real time      0.0721
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0571: real time      2.0762

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2960354E-02  (-0.2992033E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.8651556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4598
  0.4598

  free energy =  -0.181343505551E+04  energy without entropy=  -0.181343505551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2848: real time      0.2872
  RMM-DIIS:  cpu time      1.7092: real time      1.7242
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2275: real time      2.2465

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.4935888E-03  (-0.4984864E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.8651991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5494
  0.5494  0.5494

  free energy =  -0.181343554910E+04  energy without entropy=  -0.181343554910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2855: real time      0.2878
  RMM-DIIS:  cpu time      1.2486: real time      1.2601
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6906: real time      1.7056

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.5061128E-04  (-0.6250901E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.8651991 magnetization 

  free energy =  -0.181343559971E+04  energy without entropy=  -0.181343559971E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8016: real time      0.8076
    FORCOR:  cpu time      0.1229: real time      0.1236
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1813.43559971 eV

  energy  without entropy=    -1813.43559971  energy(sigma->0) =    -1813.43559971
 
 d Force = 0.6275911E-01[ 0.169E-01, 0.109E+00]  d Energy = 0.6318114E-01-0.422E-03
 d Force =-0.3122706E+00[-0.476E+00,-0.148E+00]  d Ewald  =-0.3116067E+00-0.664E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.394248    0.955681
  FORCE total and by dimension   16.552885    4.478573
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.435600  see above
  kinetic energy EKIN   =        15.317706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.117894 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.2612: real time      0.2723
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135887.58 KBytes
  max/ min on nodes  :       6987.05       4284.47

    ORTHCH:  cpu time      0.2843: real time      0.2866
     LOOP+:  cpu time     11.5701: real time     11.6815


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6656: real time      3.6960
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8293: real time      3.8610

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5509749E-01  (-0.3165297E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -31.8633456 magnetization 

  free energy =  -0.181349064660E+04  energy without entropy=  -0.181349064660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2904: real time      0.2928
  RMM-DIIS:  cpu time      1.4986: real time      1.5113
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0237: real time      2.0406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2924530E-02  (-0.2976850E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -31.8638286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3143
  0.3143

  free energy =  -0.181349357113E+04  energy without entropy=  -0.181349357113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2860: real time      0.2883
  RMM-DIIS:  cpu time      1.7175: real time      1.7325
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0855: real time      0.0861
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2484: real time      2.2676

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.5174725E-03  (-0.5208539E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -31.8639662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  0.7265  0.7265

  free energy =  -0.181349408860E+04  energy without entropy=  -0.181349408860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2861: real time      0.2884
  RMM-DIIS:  cpu time      1.3107: real time      1.3219
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7548: real time      1.7696

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.4262033E-04  (-0.7120497E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -31.8639662 magnetization 

  free energy =  -0.181349413122E+04  energy without entropy=  -0.181349413122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8013: real time      0.8070
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1813.49413122 eV

  energy  without entropy=    -1813.49413122  energy(sigma->0) =    -1813.49413122
 
 d Force = 0.5794902E-01[ 0.120E-01, 0.104E+00]  d Energy = 0.5853151E-01-0.582E-03
 d Force =-0.2767191E+00[-0.446E+00,-0.108E+00]  d Ewald  =-0.2758526E+00-0.866E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1226: real time      0.1242


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.535376    0.956625
  FORCE total and by dimension   16.569227    4.602254
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.494131  see above
  kinetic energy EKIN   =        15.375735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118396 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.2566: real time      0.2966
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135888.20 KBytes
  max/ min on nodes  :       6989.07       4282.74

    ORTHCH:  cpu time      0.2882: real time      0.2903
     LOOP+:  cpu time     11.6722: real time     11.8107


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.8498: real time      3.8804
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0143: real time      4.0464

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4992533E-01  (-0.3114896E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -31.8622027 magnetization 

  free energy =  -0.181354401393E+04  energy without entropy=  -0.181354401393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2921: real time      0.2946
  RMM-DIIS:  cpu time      1.4617: real time      1.4741
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9864: real time      2.0028

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2435871E-02  (-0.2730439E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -31.8625211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  0.6849

  free energy =  -0.181354644980E+04  energy without entropy=  -0.181354644980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2858: real time      0.2881
  RMM-DIIS:  cpu time      1.6848: real time      1.7001
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2043: real time      2.2235

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.4032031E-03  (-0.4222948E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -31.8626164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0837
  1.0837  1.0837

  free energy =  -0.181354685300E+04  energy without entropy=  -0.181354685300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1544
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2857: real time      0.2880
  RMM-DIIS:  cpu time      1.3441: real time      1.3563
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8739: real time      1.8899

 eigenvalue-minimisations  :  1331
 total energy-change (2. order) :-0.3282660E-04  (-0.6908648E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -31.8626164 magnetization 

  free energy =  -0.181354688583E+04  energy without entropy=  -0.181354688583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.7979: real time      0.8038
    FORCOR:  cpu time      0.1612: real time      0.1619
    FORHAR:  cpu time      0.0709: real time      0.0729
    MIXING:  cpu time      0.0041: real time      0.0041
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1813.54688583 eV

  energy  without entropy=    -1813.54688583  energy(sigma->0) =    -1813.54688583
 
 d Force = 0.5233039E-01[ 0.503E-02, 0.996E-01]  d Energy = 0.5275461E-01-0.424E-03
 d Force =-0.2493858E+00[-0.428E+00,-0.710E-01]  d Ewald  =-0.2482964E+00-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1244: real time      0.1258


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.588843    0.950404
  FORCE total and by dimension   16.461486    4.706076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.546886  see above
  kinetic energy EKIN   =        15.427908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118978 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.975
    WAVPRE:  cpu time      0.3370: real time      0.3724
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135888.61 KBytes
  max/ min on nodes  :       6989.49       4280.66

    ORTHCH:  cpu time      0.2856: real time      0.2878
     LOOP+:  cpu time     12.0215: real time     12.1585


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7384: real time      3.7700
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0762: real time      0.0766
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9030: real time      3.9361

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3857277E-01  (-0.2612609E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.8607534 magnetization 

  free energy =  -0.181358542577E+04  energy without entropy=  -0.181358542577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2882: real time      0.2906
  RMM-DIIS:  cpu time      1.4604: real time      1.4732
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9820: real time      1.9990

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2413908E-02  (-0.2543970E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.8613490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8972
  0.8972

  free energy =  -0.181358783968E+04  energy without entropy=  -0.181358783968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.7075: real time      1.7225
    ORTHCH:  cpu time      0.0718: real time      0.0722
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2215: real time      2.2404

 eigenvalue-minimisations  :  1707
 total energy-change (2. order) :-0.3334721E-03  (-0.3526804E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.8616330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9621
  0.9621  0.9621

  free energy =  -0.181358817315E+04  energy without entropy=  -0.181358817315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0775
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.2665: real time      1.2774
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7093: real time      1.7321

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.4151722E-04  (-0.5794639E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -31.8616330 magnetization 

  free energy =  -0.181358821467E+04  energy without entropy=  -0.181358821467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8018: real time      0.8076
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1813.58821467 eV

  energy  without entropy=    -1813.58821467  energy(sigma->0) =    -1813.58821467
 
 d Force = 0.4099215E-01[-0.938E-02, 0.914E-01]  d Energy = 0.4132884E-01-0.337E-03
 d Force =-0.2442672E+00[-0.436E+00,-0.526E-01]  d Ewald  =-0.2429601E+00-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.469836    0.938870
  FORCE total and by dimension   16.261714    4.640198
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.588215  see above
  kinetic energy EKIN   =        15.468576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.119639 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.960
    WAVPRE:  cpu time      0.2578: real time      0.2680
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135885.44 KBytes
  max/ min on nodes  :       6990.53       4279.50

    ORTHCH:  cpu time      0.2876: real time      0.2897
     LOOP+:  cpu time     11.6275: real time     11.7445


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.6246: real time      3.6549
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7887: real time      3.8205

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1744959E-01  (-0.2624604E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.8597581 magnetization 

  free energy =  -0.181360562274E+04  energy without entropy=  -0.181360562274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2892: real time      0.2916
  RMM-DIIS:  cpu time      1.5114: real time      1.5280
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1371: real time      0.1385
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0974: real time      2.1190

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2646689E-02  (-0.2702211E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.8604896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  0.7896

  free energy =  -0.181360826943E+04  energy without entropy=  -0.181360826943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.7841: real time      1.7993
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2996: real time      2.3190

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4922051E-03  (-0.5059524E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.8607401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531  0.6531

  free energy =  -0.181360876164E+04  energy without entropy=  -0.181360876164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2817: real time      0.2843
  RMM-DIIS:  cpu time      1.2284: real time      1.2397
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6687: real time      1.6839

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.5304042E-04  (-0.5937038E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.8607401 magnetization 

  free energy =  -0.181360881468E+04  energy without entropy=  -0.181360881468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0751
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7939: real time      0.8000
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1813.60881468 eV

  energy  without entropy=    -1813.60881468  energy(sigma->0) =    -1813.60881468
 
 d Force = 0.1997541E-01[-0.344E-01, 0.744E-01]  d Energy = 0.2060001E-01-0.625E-03
 d Force =-0.2710752E+00[-0.478E+00,-0.637E-01]  d Ewald  =-0.2695915E+00-0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: 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     5.199547    0.926407
  FORCE total and by dimension   16.045839    4.437612
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.608815  see above
  kinetic energy EKIN   =        15.488192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.120623 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.941 BETA=-0.950
    WAVPRE:  cpu time      0.2549: real time      0.2905
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135883.59 KBytes
  max/ min on nodes  :       6991.16       4278.73

    ORTHCH:  cpu time      0.2868: real time      0.2890
     LOOP+:  cpu time     11.6307: real time     11.7692


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0690
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6129: real time      3.6436
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7782: real time      3.8104

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1403598E-01  (-0.3131793E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -31.8595233 magnetization 

  free energy =  -0.181359472566E+04  energy without entropy=  -0.181359472566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2893: real time      0.2915
  RMM-DIIS:  cpu time      1.4934: real time      1.5084
    ORTHCH:  cpu time      0.0917: real time      0.0923
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0387: real time      2.0579

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2669675E-02  (-0.2729243E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -31.8600732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4938
  0.4938

  free energy =  -0.181359739533E+04  energy without entropy=  -0.181359739533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1121
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2828: real time      0.2850
  RMM-DIIS:  cpu time      1.6989: real time      1.7139
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2610: real time      2.2802

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.4135542E-03  (-0.4300027E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -31.8602597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479  0.6479

  free energy =  -0.181359780889E+04  energy without entropy=  -0.181359780889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.2512: real time      1.2623
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6900: real time      1.7045

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3911144E-04  (-0.6095214E-04)
 number of electron    1199.9999951 magnetization 
 augmentation part      -31.8602597 magnetization 

  free energy =  -0.181359784800E+04  energy without entropy=  -0.181359784800E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.8009: real time      0.8067
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1813.59784800 eV

  energy  without entropy=    -1813.59784800  energy(sigma->0) =    -1813.59784800
 
 d Force =-0.1172969E-01[-0.699E-01, 0.465E-01]  d Energy =-0.1096668E-01-0.763E-03
 d Force =-0.3325345E+00[-0.556E+00,-0.109E+00]  d Ewald  =-0.3309356E+00-0.160E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.804779    0.917470
  FORCE total and by dimension   15.891042    4.123919
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.597848  see above
  kinetic energy EKIN   =        15.476221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121627 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.948
    WAVPRE:  cpu time      0.2565: real time      0.2929
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135876.39 KBytes
  max/ min on nodes  :       6992.32       4276.00

    ORTHCH:  cpu time      0.2866: real time      0.2887
     LOOP+:  cpu time     11.5497: real time     11.6861


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0665
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time      3.6833: real time      3.7132
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1074: real time      0.1080
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8795: real time      3.9111

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5454910E-01  (-0.3151637E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.8594773 magnetization 

  free energy =  -0.181354325979E+04  energy without entropy=  -0.181354325979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2903: real time      0.2932
  RMM-DIIS:  cpu time      1.4678: real time      1.4804
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9927: real time      2.0102

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2512033E-02  (-0.2584024E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.8600096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4308
  0.4308

  free energy =  -0.181354577182E+04  energy without entropy=  -0.181354577182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.7416: real time      1.7566
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2582: real time      2.2774

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.3682949E-03  (-0.3867202E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.8601582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8262
  0.8262  0.8262

  free energy =  -0.181354614012E+04  energy without entropy=  -0.181354614012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.2276: real time      1.2385
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6684: real time      1.6829

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2986637E-04  (-0.5688752E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.8601582 magnetization 

  free energy =  -0.181354616998E+04  energy without entropy=  -0.181354616998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7974: real time      0.8035
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1813.54616998 eV

  energy  without entropy=    -1813.54616998  energy(sigma->0) =    -1813.54616998
 
 d Force =-0.5234719E-01[-0.114E+00, 0.902E-02]  d Energy =-0.5167802E-01-0.669E-03
 d Force =-0.4229646E+00[-0.660E+00,-0.186E+00]  d Ewald  =-0.4213169E+00-0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.582725    0.917327
  FORCE total and by dimension   15.888566    3.735620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.546170  see above
  kinetic energy EKIN   =        15.423912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122258 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.957
    WAVPRE:  cpu time      0.2567: real time      0.3020
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135873.85 KBytes
  max/ min on nodes  :       6993.48       4274.76

    ORTHCH:  cpu time      0.2856: real time      0.2879
     LOOP+:  cpu time     11.5786: real time     11.7219


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0686
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8397: real time      3.8717
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0041: real time      4.0375

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9976656E-01  (-0.2400202E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.8600517 magnetization 

  free energy =  -0.181344637356E+04  energy without entropy=  -0.181344637356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2891: real time      0.2914
  RMM-DIIS:  cpu time      1.4584: real time      1.4710
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9819: real time      1.9985

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2202722E-02  (-0.2397975E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.8605242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966

  free energy =  -0.181344857628E+04  energy without entropy=  -0.181344857628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.6712: real time      1.6868
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1877: real time      2.2074

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) :-0.3172323E-03  (-0.3390472E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.8606567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0053
  1.0053  1.0053

  free energy =  -0.181344889351E+04  energy without entropy=  -0.181344889351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.2244: real time      1.2350
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6635: real time      1.6777

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.2245145E-04  (-0.5159780E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.8606567 magnetization 

  free energy =  -0.181344891596E+04  energy without entropy=  -0.181344891596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8028: real time      0.8085
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1813.44891596 eV

  energy  without entropy=    -1813.44891596  energy(sigma->0) =    -1813.44891596
 
 d Force =-0.9772827E-01[-0.161E+00,-0.345E-01]  d Energy =-0.9725402E-01-0.474E-03
 d Force =-0.5286199E+00[-0.775E+00,-0.282E+00]  d Ewald  =-0.5269943E+00-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.196838    0.929577
  FORCE total and by dimension   16.100742    3.492803
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.448916  see above
  kinetic energy EKIN   =        15.326623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122293 eV

  maximum distance moved by ions :      0.24E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   397.792
 mean temperature <T/S>/<1/S>  :   397.792

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.979
    WAVPRE:  cpu time      0.2640: real time      0.3325
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135872.03 KBytes
  max/ min on nodes  :       6993.45       4275.20

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time     11.6587: real time     11.8259


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7335: real time      3.7637
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8986: real time      3.9303

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1435366E+00  (-0.2233157E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.8622721 magnetization 

  free energy =  -0.181330535696E+04  energy without entropy=  -0.181330535696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2914: real time      0.2937
  RMM-DIIS:  cpu time      1.4683: real time      1.4812
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9947: real time      2.0116

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2269416E-02  (-0.2344076E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.8619838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  0.7869

  free energy =  -0.181330762637E+04  energy without entropy=  -0.181330762637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.6787: real time      1.6935
    ORTHCH:  cpu time      0.0818: real time      0.0823
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1045: real time      0.1051
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2369: real time      2.2559

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.2982400E-03  (-0.3226412E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.8617525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9932
  0.9932  0.9932

  free energy =  -0.181330792461E+04  energy without entropy=  -0.181330792461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2873: real time      0.2896
  RMM-DIIS:  cpu time      1.1984: real time      1.2125
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6440: real time      1.6618

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.3254521E-04  (-0.4953096E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.8617525 magnetization 

  free energy =  -0.181330795716E+04  energy without entropy=  -0.181330795716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1460: real time      0.1468
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      0.7999: real time      0.8059
    FORCOR:  cpu time      0.1253: real time      0.1259
    FORHAR:  cpu time      0.0598: real time      0.0601
    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  =     -1813.30795716 eV

  energy  without entropy=    -1813.30795716  energy(sigma->0) =    -1813.30795716
 
 d Force =-0.1414959E+00[-0.205E+00,-0.782E-01]  d Energy =-0.1409588E+00-0.537E-03
 d Force =-0.6296011E+00[-0.880E+00,-0.379E+00]  d Ewald  =-0.6280595E+00-0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.825260    0.954824
  FORCE total and by dimension   16.538045    4.022439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.307957  see above
  kinetic energy EKIN   =        15.186017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121940 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.007
    WAVPRE:  cpu time      0.2600: real time      0.2708
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135874.23 KBytes
  max/ min on nodes  :       6993.80       4274.12

    ORTHCH:  cpu time      0.2879: real time      0.2902
     LOOP+:  cpu time     11.6438: real time     11.7618


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6132: real time      3.6442
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.7765: real time      3.8090

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1780015E+00  (-0.1759589E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.8650915 magnetization 

  free energy =  -0.181312992311E+04  energy without entropy=  -0.181312992311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0948
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2897: real time      0.2921
  RMM-DIIS:  cpu time      1.4579: real time      1.4704
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0777
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0117: real time      2.0285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2259146E-02  (-0.2328976E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.8640081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  0.7468

  free energy =  -0.181313218226E+04  energy without entropy=  -0.181313218226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      1.7393: real time      1.7553
    ORTHCH:  cpu time      0.1075: real time      0.1082
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      0.1149: real time      0.1154
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.3409: real time      2.3613

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.3644216E-03  (-0.3800242E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.8633759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  0.7800  0.7800

  free energy =  -0.181313254668E+04  energy without entropy=  -0.181313254668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0864
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.3013: real time      0.3042
  RMM-DIIS:  cpu time      1.2014: real time      1.2119
    ORTHCH:  cpu time      0.0727: real time      0.0732
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6807: real time      1.6955

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.3592789E-04  (-0.4678181E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.8633759 magnetization 

  free energy =  -0.181313258261E+04  energy without entropy=  -0.181313258261E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8008: real time      0.8068
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1813.13258261 eV

  energy  without entropy=    -1813.13258261  energy(sigma->0) =    -1813.13258261
 
 d Force =-0.1759501E+00[-0.237E+00,-0.115E+00]  d Energy =-0.1753746E+00-0.576E-03
 d Force =-0.7035693E+00[-0.952E+00,-0.455E+00]  d Ewald  =-0.7021362E+00-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     6.410768    0.990233
  FORCE total and by dimension   17.151340    4.562101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.132583  see above
  kinetic energy EKIN   =        15.011341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121241 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.031
    WAVPRE:  cpu time      0.2551: real time      0.3041
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135871.96 KBytes
  max/ min on nodes  :       6995.19       4271.34

    ORTHCH:  cpu time      0.2868: real time      0.2891
     LOOP+:  cpu time     11.5942: real time     11.7435


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6283: real time      3.6582
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.7926: real time      3.8242

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1964161E+00  (-0.2347859E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.8671754 magnetization 

  free energy =  -0.181293613057E+04  energy without entropy=  -0.181293613057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0696
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2911: real time      0.2935
  RMM-DIIS:  cpu time      1.4642: real time      1.4765
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9900: real time      2.0075

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2125990E-02  (-0.2171297E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.8659979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5254
  0.5254

  free energy =  -0.181293825656E+04  energy without entropy=  -0.181293825656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2858: real time      0.2881
  RMM-DIIS:  cpu time      1.7708: real time      1.7864
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2904: real time      2.3101

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3141545E-03  (-0.3359376E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.8653356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  0.7291  0.7291

  free energy =  -0.181293857071E+04  energy without entropy=  -0.181293857071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0882
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2847: real time      0.2870
  RMM-DIIS:  cpu time      1.1939: real time      1.2043
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6571: real time      1.6712

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.2619928E-04  (-0.4571966E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.8653356 magnetization 

  free energy =  -0.181293859691E+04  energy without entropy=  -0.181293859691E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8006: real time      0.8066
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1812.93859691 eV

  energy  without entropy=    -1812.93859691  energy(sigma->0) =    -1812.93859691
 
 d Force =-0.1945681E+00[-0.252E+00,-0.137E+00]  d Energy =-0.1939857E+00-0.582E-03
 d Force =-0.7310711E+00[-0.973E+00,-0.489E+00]  d Ewald  =-0.7297269E+00-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: 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     6.887936    1.030140
  FORCE total and by dimension   17.842548    5.451858
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.938597  see above
  kinetic energy EKIN   =        14.818268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.120329 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.033 BETA=-1.042
    WAVPRE:  cpu time      0.2546: real time      0.2934
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135879.59 KBytes
  max/ min on nodes  :       6993.95       4270.09

    ORTHCH:  cpu time      0.2863: real time      0.2885
     LOOP+:  cpu time     11.5118: real time     11.6484


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6296: real time      3.6609
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0743: real time      0.0749
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      3.7937: real time      3.8267

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1953037E+00  (-0.2836117E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8696814 magnetization 

  free energy =  -0.181274326702E+04  energy without entropy=  -0.181274326702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0706
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2921: real time      0.2944
  RMM-DIIS:  cpu time      1.4761: real time      1.4887
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0043: real time      2.0222

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1919319E-02  (-0.2015514E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8682403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  0.5262

  free energy =  -0.181274518634E+04  energy without entropy=  -0.181274518634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2835: real time      0.2857
  RMM-DIIS:  cpu time      1.6959: real time      1.7105
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2139: real time      2.2324

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.2887539E-03  (-0.3067625E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8674178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8842
  0.8842  0.8842

  free energy =  -0.181274547510E+04  energy without entropy=  -0.181274547510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.1752: real time      1.1855
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6295

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1767378E-04  (-0.4735669E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8674178 magnetization 

  free energy =  -0.181274549277E+04  energy without entropy=  -0.181274549277E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0756
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8073: real time      0.8129
    FORCOR:  cpu time      0.1243: real time      0.1248
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.74549277 eV

  energy  without entropy=    -1812.74549277  energy(sigma->0) =    -1812.74549277
 
 d Force =-0.1935964E+00[-0.247E+00,-0.140E+00]  d Energy =-0.1931041E+00-0.492E-03
 d Force =-0.7000541E+00[-0.933E+00,-0.467E+00]  d Ewald  =-0.6987790E+00-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.187045    1.067596
  FORCE total and by dimension   18.491301    6.119340
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.745493  see above
  kinetic energy EKIN   =        14.626137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.119356 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.032 BETA=-1.040
    WAVPRE:  cpu time      0.2552: real time      0.3080
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135884.73 KBytes
  max/ min on nodes  :       6994.33       4270.87

    ORTHCH:  cpu time      0.2843: real time      0.2864
     LOOP+:  cpu time     11.4174: real time     11.5687


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.5291: real time      3.5562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.6920: real time      3.7205

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) : 0.1751515E+00  (-0.1603411E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.8716752 magnetization 

  free energy =  -0.181257032364E+04  energy without entropy=  -0.181257032364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2925: real time      0.2947
  RMM-DIIS:  cpu time      1.4672: real time      1.4796
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9944: real time      2.0107

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1651209E-02  (-0.1745200E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.8701471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.181257197485E+04  energy without entropy=  -0.181257197485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2834
  RMM-DIIS:  cpu time      1.7051: real time      1.7193
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2189: real time      2.2370

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.2689581E-03  (-0.2850143E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.8693271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8920
  0.8920  0.8920

  free energy =  -0.181257224380E+04  energy without entropy=  -0.181257224380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0196
    EDDIAG:  cpu time      0.2802: real time      0.2825
  RMM-DIIS:  cpu time      1.1581: real time      1.1683
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5957: real time      1.6096

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.1785517E-04  (-0.4437147E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.8693271 magnetization 

  free energy =  -0.181257226166E+04  energy without entropy=  -0.181257226166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0739
    FORLOC:  cpu time      0.0478: real time      0.0481
    FORNL :  cpu time      0.8016: real time      0.8075
    FORCOR:  cpu time      0.1246: real time      0.1251
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1812.57226166 eV

  energy  without entropy=    -1812.57226166  energy(sigma->0) =    -1812.57226166
 
 d Force =-0.1736692E+00[-0.224E+00,-0.123E+00]  d Energy =-0.1732311E+00-0.438E-03
 d Force =-0.6097990E+00[-0.834E+00,-0.385E+00]  d Ewald  =-0.6085435E+00-0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     7.525089    1.097194
  FORCE total and by dimension   19.003954    6.515741
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.572262  see above
  kinetic energy EKIN   =        14.453667
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118595 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.028
    WAVPRE:  cpu time      0.2553: real time      0.2933
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135886.55 KBytes
  max/ min on nodes  :       6995.90       4271.41

    ORTHCH:  cpu time      0.2846: real time      0.2868
     LOOP+:  cpu time     11.2821: real time     11.4122


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6094: real time      3.6410
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.7747: real time      3.8077

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.1407744E+00  (-0.1311806E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.8725122 magnetization 

  free energy =  -0.181243146936E+04  energy without entropy=  -0.181243146936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0886
    SETDIJ:  cpu time      0.0200: real time      0.0200
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.4576: real time      1.4701
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0039: real time      2.0206

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1278621E-02  (-0.1314011E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.8716067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7011
  0.7011

  free energy =  -0.181243274798E+04  energy without entropy=  -0.181243274798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2835: real time      0.2857
  RMM-DIIS:  cpu time      1.6574: real time      1.6715
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1748: real time      2.1927

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2098288E-03  (-0.2202861E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.8711276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  0.8120  0.8120

  free energy =  -0.181243295781E+04  energy without entropy=  -0.181243295781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.0938: real time      1.1034
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5331: real time      1.5462

 eigenvalue-minimisations  :  1051
 total energy-change (2. order) :-0.2061259E-04  (-0.3176450E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.8711276 magnetization 

  free energy =  -0.181243297842E+04  energy without entropy=  -0.181243297842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8832: real time      0.8890
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1812.43297842 eV

  energy  without entropy=    -1812.43297842  energy(sigma->0) =    -1812.43297842
 
 d Force =-0.1398181E+00[-0.189E+00,-0.907E-01]  d Energy =-0.1392832E+00-0.535E-03
 d Force =-0.4710696E+00[-0.690E+00,-0.252E+00]  d Ewald  =-0.4697934E+00-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.617731    1.115295
  FORCE total and by dimension   19.317484    6.613994
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.432978  see above
  kinetic energy EKIN   =        14.314587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118391 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.011
    WAVPRE:  cpu time      0.2562: real time      0.2964
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135893.38 KBytes
  max/ min on nodes  :       6996.23       4270.70

    ORTHCH:  cpu time      0.2888: real time      0.2910
     LOOP+:  cpu time     11.3553: real time     11.4917


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7411: real time      3.7700
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9053: real time      3.9358

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1010830E+00  (-0.1140897E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.8737414 magnetization 

  free energy =  -0.181233187479E+04  energy without entropy=  -0.181233187479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0715
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2894: real time      0.2916
  RMM-DIIS:  cpu time      1.4673: real time      1.4795
    ORTHCH:  cpu time      0.0694: real time      0.0699
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9888: real time      2.0092

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1144581E-02  (-0.1199215E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.8729969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  0.7976

  free energy =  -0.181233301937E+04  energy without entropy=  -0.181233301937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.1003
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.7157: real time      1.7306
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2637: real time      2.2828

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.2510995E-03  (-0.2572157E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.8725864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  0.7595  0.7595

  free energy =  -0.181233327047E+04  energy without entropy=  -0.181233327047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0936
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2808: real time      0.2832
  RMM-DIIS:  cpu time      1.1257: real time      1.1353
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5905: real time      1.6037

 eigenvalue-minimisations  :  1054
 total energy-change (2. order) :-0.2172218E-04  (-0.3046239E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.8725864 magnetization 

  free energy =  -0.181233329219E+04  energy without entropy=  -0.181233329219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8734: real time      0.8795
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.33329219 eV

  energy  without entropy=    -1812.33329219  energy(sigma->0) =    -1812.33329219
 
 d Force =-0.1003476E+00[-0.151E+00,-0.497E-01]  d Energy =-0.9968623E-01-0.661E-03
 d Force =-0.3043050E+00[-0.523E+00,-0.855E-01]  d Ewald  =-0.3029912E+00-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.389126    1.121515
  FORCE total and by dimension   19.425215    6.577915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.333292  see above
  kinetic energy EKIN   =        14.214446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.118846 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.2628: real time      0.2992
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135892.38 KBytes
  max/ min on nodes  :       6994.83       4271.00

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.6098: real time     11.7441


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0670
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6982: real time      3.7291
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8625: real time      3.8951

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6554283E-01  (-0.1863531E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.8740918 magnetization 

  free energy =  -0.181226772764E+04  energy without entropy=  -0.181226772764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2905: real time      0.2928
  RMM-DIIS:  cpu time      1.4602: real time      1.4727
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9836: real time      2.0002

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1146483E-02  (-0.1205366E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.8738228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797

  free energy =  -0.181226887412E+04  energy without entropy=  -0.181226887412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.6802: real time      1.6945
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1953: real time      2.2137

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2138144E-03  (-0.2208987E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.8737407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332  0.7332

  free energy =  -0.181226908793E+04  energy without entropy=  -0.181226908793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0679
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.1266: real time      1.1366
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5664: real time      1.5807

 eigenvalue-minimisations  :  1051
 total energy-change (2. order) :-0.1692338E-04  (-0.2993190E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.8737407 magnetization 

  free energy =  -0.181226910486E+04  energy without entropy=  -0.181226910486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8002: real time      0.8061
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1812.26910486 eV

  energy  without entropy=    -1812.26910486  energy(sigma->0) =    -1812.26910486
 
 d Force =-0.6497995E-01[-0.120E+00,-0.101E-01]  d Energy =-0.6418733E-01-0.793E-03
 d Force =-0.1346243E+00[-0.358E+00, 0.892E-01]  d Ewald  =-0.1333053E+00-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     6.877464    1.119171
  FORCE total and by dimension   19.384603    6.818941
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.269105  see above
  kinetic energy EKIN   =        14.149221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.119883 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.977
    WAVPRE:  cpu time      0.2606: real time      0.2714
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135891.89 KBytes
  max/ min on nodes  :       6995.00       4270.93

    ORTHCH:  cpu time      0.2856: real time      0.2877
     LOOP+:  cpu time     11.3953: real time     11.5037


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0690
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.5090: real time      3.5381
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.6746: real time      3.7053

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.4229197E-01  (-0.1233972E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8747682 magnetization 

  free energy =  -0.181222679596E+04  energy without entropy=  -0.181222679596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0983: real time      0.0991
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2890: real time      0.2914
  RMM-DIIS:  cpu time      1.4720: real time      1.4849
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0270: real time      2.0441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1132042E-02  (-0.1177475E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8747447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5632
  0.5632

  free energy =  -0.181222792800E+04  energy without entropy=  -0.181222792800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.7084: real time      1.7236
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2247: real time      2.2439

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.2368561E-03  (-0.2437138E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8748014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  0.7734  0.7734

  free energy =  -0.181222816486E+04  energy without entropy=  -0.181222816486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0685
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.0784: real time      1.0879
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5169: real time      1.5315

 eigenvalue-minimisations  :  1039
 total energy-change (2. order) :-0.1366268E-04  (-0.2990137E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8748014 magnetization 

  free energy =  -0.181222817852E+04  energy without entropy=  -0.181222817852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0733: real time      0.0738
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8481: real time      0.8540
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1812.22817852 eV

  energy  without entropy=    -1812.22817852  energy(sigma->0) =    -1812.22817852
 
 d Force =-0.4170204E-01[-0.103E+00, 0.191E-01]  d Energy =-0.4092634E-01-0.776E-03
 d Force = 0.1458190E-01[-0.219E+00, 0.248E+00]  d Ewald  = 0.1584591E-01-0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.868106    1.114589
  FORCE total and by dimension   19.305242    6.835799
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.228179  see above
  kinetic energy EKIN   =        14.107035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121143 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.965
    WAVPRE:  cpu time      0.2618: real time      0.2738
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135898.00 KBytes
  max/ min on nodes  :       6995.52       4270.70

    ORTHCH:  cpu time      0.2834: real time      0.2857
     LOOP+:  cpu time     11.2746: real time     11.3831


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.5971: real time      3.6271
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7609: real time      3.7924

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.3503527E-01  (-0.1325184E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8753782 magnetization 

  free energy =  -0.181219312959E+04  energy without entropy=  -0.181219312959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2890: real time      0.2914
  RMM-DIIS:  cpu time      1.5028: real time      1.5152
    ORTHCH:  cpu time      0.1108: real time      0.1114
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0692: real time      2.0858

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1093273E-02  (-0.1219928E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8757223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.6596

  free energy =  -0.181219422286E+04  energy without entropy=  -0.181219422286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.6761: real time      1.6906
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1912: real time      2.2099

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.2047070E-03  (-0.2186981E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8760300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9131
  0.9131  0.9131

  free energy =  -0.181219442757E+04  energy without entropy=  -0.181219442757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.1217: real time      1.1320
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5606: real time      1.5743

 eigenvalue-minimisations  :  1052
 total energy-change (2. order) :-0.3062276E-05  (-0.3265241E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8760300 magnetization 

  free energy =  -0.181219443063E+04  energy without entropy=  -0.181219443063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.8031: real time      0.8087
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0625: real time      0.0627
    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  =     -1812.19443063 eV

  energy  without entropy=    -1812.19443063  energy(sigma->0) =    -1812.19443063
 
 d Force =-0.3461561E-01[-0.102E+00, 0.326E-01]  d Energy =-0.3374789E-01-0.868E-03
 d Force = 0.1273413E+00[-0.117E+00, 0.372E+00]  d Ewald  = 0.1284609E+00-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.651806    1.115277
  FORCE total and by dimension   19.317165    6.628848
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.194431  see above
  kinetic energy EKIN   =        14.071964
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122466 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   375.049
 mean temperature <T/S>/<1/S>  :   375.049

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.961
    WAVPRE:  cpu time      0.2665: real time      0.3126
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135896.29 KBytes
  max/ min on nodes  :       6995.16       4272.53

    ORTHCH:  cpu time      0.2875: real time      0.2896
     LOOP+:  cpu time     11.3798: real time     11.5207


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.5963: real time      3.6249
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7613: real time      3.7913

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4320215E-01  (-0.9783034E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8758945 magnetization 

  free energy =  -0.181215122542E+04  energy without entropy=  -0.181215122542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2912: real time      0.2934
  RMM-DIIS:  cpu time      1.5625: real time      1.5752
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0890: real time      2.1058

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1160719E-02  (-0.1261908E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8768598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584

  free energy =  -0.181215238614E+04  energy without entropy=  -0.181215238614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2836: real time      0.2858
  RMM-DIIS:  cpu time      1.6746: real time      1.6891
    ORTHCH:  cpu time      0.0699: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1905: real time      2.2091

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1808013E-03  (-0.2006480E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8774764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9218
  0.9218  0.9218

  free energy =  -0.181215256694E+04  energy without entropy=  -0.181215256694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0879
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2848: real time      0.2872
  RMM-DIIS:  cpu time      1.0834: real time      1.0985
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5459: real time      1.5647

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) :-0.3046051E-05  (-0.3148225E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8774764 magnetization 

  free energy =  -0.181215256999E+04  energy without entropy=  -0.181215256999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      0.8007: real time      0.8064
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1812.15256999 eV

  energy  without entropy=    -1812.15256999  energy(sigma->0) =    -1812.15256999
 
 d Force =-0.4245918E-01[-0.115E+00, 0.296E-01]  d Energy =-0.4186065E-01-0.599E-03
 d Force = 0.1984412E+00[-0.567E-01, 0.454E+00]  d Ewald  = 0.1993316E+00-0.890E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     6.961686    1.128170
  FORCE total and by dimension   19.540479    6.733462
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.152570  see above
  kinetic energy EKIN   =        14.029355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123215 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.965
    WAVPRE:  cpu time      0.2573: real time      0.2982
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135888.71 KBytes
  max/ min on nodes  :       6994.50       4273.29

    ORTHCH:  cpu time      0.2842: real time      0.2863
     LOOP+:  cpu time     11.3710: real time     11.5113


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0669
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7647: real time      3.7958
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9291: real time      3.9618

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.6044225E-01  (-0.1320821E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8773720 magnetization 

  free energy =  -0.181209212469E+04  energy without entropy=  -0.181209212469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2921: real time      0.2944
  RMM-DIIS:  cpu time      1.4656: real time      1.4778
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9914: real time      2.0077

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1408045E-02  (-0.1521341E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8785827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6684
  0.6684

  free energy =  -0.181209353273E+04  energy without entropy=  -0.181209353273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2889: real time      0.2911
  RMM-DIIS:  cpu time      1.6887: real time      1.7029
    ORTHCH:  cpu time      0.0836: real time      0.0841
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2237: real time      2.2419

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.2344089E-03  (-0.2565505E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8793526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8809
  0.8809  0.8809

  free energy =  -0.181209376714E+04  energy without entropy=  -0.181209376714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0727
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2906: real time      0.2930
  RMM-DIIS:  cpu time      1.1434: real time      1.1534
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5904: real time      1.6098

 eigenvalue-minimisations  :  1095
 total energy-change (2. order) :-0.2783818E-05  (-0.3786618E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.8793526 magnetization 

  free energy =  -0.181209376993E+04  energy without entropy=  -0.181209376993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8017: real time      0.8073
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1812.09376993 eV

  energy  without entropy=    -1812.09376993  energy(sigma->0) =    -1812.09376993
 
 d Force =-0.5914162E-01[-0.134E+00, 0.157E-01]  d Energy =-0.5880006E-01-0.342E-03
 d Force = 0.2339397E+00[-0.286E-01, 0.496E+00]  d Ewald  = 0.2345264E+00-0.587E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.529935    1.157487
  FORCE total and by dimension   20.048256    8.202335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.093770  see above
  kinetic energy EKIN   =        13.970544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123226 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.977
    WAVPRE:  cpu time      0.2758: real time      0.2886
    FEWALD:  cpu time      0.0261: real time      0.0262

 real space projection operators:
  total allocation   :     135884.70 KBytes
  max/ min on nodes  :       6993.72       4272.48

    ORTHCH:  cpu time      0.3049: real time      0.3071
     LOOP+:  cpu time     11.6070: real time     11.7226


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0933
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time      3.6259: real time      3.6545
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8171: real time      3.8471

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.7605307E-01  (-0.1765085E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.8796230 magnetization 

  free energy =  -0.181201771407E+04  energy without entropy=  -0.181201771407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0933
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2877: real time      0.2899
  RMM-DIIS:  cpu time      1.4613: real time      1.4740
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0089: real time      2.0256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1535259E-02  (-0.1642582E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.8807748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.181201924933E+04  energy without entropy=  -0.181201924933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2840: real time      0.2862
  RMM-DIIS:  cpu time      1.6756: real time      1.6900
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1939: real time      2.2122

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.2391348E-03  (-0.2622316E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.8815304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8775
  0.8775  0.8775

  free energy =  -0.181201948846E+04  energy without entropy=  -0.181201948846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.1515: real time      1.1615
    ORTHCH:  cpu time      0.0732: real time      0.0736
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5933: real time      1.6070

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.4622198E-05  (-0.4048988E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.8815304 magnetization 

  free energy =  -0.181201949308E+04  energy without entropy=  -0.181201949308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8008: real time      0.8067
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.01949308 eV

  energy  without entropy=    -1812.01949308  energy(sigma->0) =    -1812.01949308
 
 d Force =-0.7454967E-01[-0.148E+00,-0.108E-02]  d Energy =-0.7427684E-01-0.273E-03
 d Force = 0.2478133E+00[-0.177E-01, 0.513E+00]  d Ewald  = 0.2480724E+00-0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.068686    1.200244
  FORCE total and by dimension   20.788828    9.635393
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.019493  see above
  kinetic energy EKIN   =        13.896792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122701 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.994
    WAVPRE:  cpu time      0.2560: real time      0.2972
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135886.18 KBytes
  max/ min on nodes  :       6994.12       4273.45

    ORTHCH:  cpu time      0.3312: real time      0.3335
     LOOP+:  cpu time     11.4399: real time     11.5749


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0694
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.4350: real time      3.4635
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.6025: real time      3.6324

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) : 0.8010253E-01  (-0.1573014E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.8818355 magnetization 

  free energy =  -0.181193938594E+04  energy without entropy=  -0.181193938594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2881: real time      0.2904
  RMM-DIIS:  cpu time      1.4590: real time      1.4717
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9828: real time      1.9996

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1537831E-02  (-0.1643636E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.8831491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160

  free energy =  -0.181194092377E+04  energy without entropy=  -0.181194092377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.6813: real time      1.6959
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1963: real time      2.2150

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.2561621E-03  (-0.2801888E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.8840356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8638
  0.8638  0.8638

  free energy =  -0.181194117993E+04  energy without entropy=  -0.181194117993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1084
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2829: real time      0.2851
  RMM-DIIS:  cpu time      1.1620: real time      1.1732
    ORTHCH:  cpu time      0.1217: real time      0.1222
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6944: real time      1.7093

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) :-0.5069989E-05  (-0.4215820E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.8840356 magnetization 

  free energy =  -0.181194118500E+04  energy without entropy=  -0.181194118500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0617: real time      0.0619
    FORNL :  cpu time      0.8378: real time      0.8436
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1811.94118500 eV

  energy  without entropy=    -1811.94118500  energy(sigma->0) =    -1811.94118500
 
 d Force =-0.7809580E-01[-0.147E+00,-0.876E-02]  d Energy =-0.7830808E-01 0.212E-03
 d Force = 0.2557043E+00[-0.888E-02, 0.520E+00]  d Ewald  = 0.2556620E+00 0.424E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.452512    1.247937
  FORCE total and by dimension   21.614898   10.918627
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.941185  see above
  kinetic energy EKIN   =        13.819727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121458 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.2576: real time      0.2990
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135891.20 KBytes
  max/ min on nodes  :       6991.98       4276.81

    ORTHCH:  cpu time      0.2876: real time      0.2896
     LOOP+:  cpu time     11.3128: real time     11.4503


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0204: real time      0.0204
     EDDAV:  cpu time      3.5305: real time      3.5585
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.6965: real time      3.7259

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6555248E-01  (-0.1984363E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.8840583 magnetization 

  free energy =  -0.181187562745E+04  energy without entropy=  -0.181187562745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2875: real time      0.2897
  RMM-DIIS:  cpu time      1.4633: real time      1.4756
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9834: real time      1.9996

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1560358E-02  (-0.1646224E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.8854975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.181187718781E+04  energy without entropy=  -0.181187718781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.7092: real time      1.7250
    ORTHCH:  cpu time      0.1222: real time      0.1228
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      0.0779: real time      0.0783
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2882: real time      2.3081

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.2463492E-03  (-0.2648425E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.8864364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  0.8236  0.8236

  free energy =  -0.181187743416E+04  energy without entropy=  -0.181187743416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0869
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.1579: real time      1.3908
    ORTHCH:  cpu time      0.1594: real time      0.6248
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7058: real time      2.4073

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.1854511E-04  (-0.4287327E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.8864364 magnetization 

  free energy =  -0.181187745270E+04  energy without entropy=  -0.181187745270E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0812: real time      0.0820
    FORLOC:  cpu time      0.0515: real time      0.0517
    FORNL :  cpu time      0.8027: real time      0.8114
    FORCOR:  cpu time      0.1250: real time      0.1256
    FORHAR:  cpu time      0.0599: real time      0.0601
    MIXING:  cpu time      0.0022: real time      0.0022
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.87745270 eV

  energy  without entropy=    -1811.87745270  energy(sigma->0) =    -1811.87745270
 
 d Force =-0.6348726E-01[-0.127E+00, 0.677E-04]  d Energy =-0.6373230E-01 0.245E-03
 d Force = 0.2675181E+00[ 0.549E-02, 0.530E+00]  d Ewald  = 0.2672525E+00 0.266E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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    12.533030    1.288660
  FORCE total and by dimension   22.320250   11.915912
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.877453  see above
  kinetic energy EKIN   =        13.757095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.120357 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.013
    WAVPRE:  cpu time      0.2576: real time      0.2947
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135889.23 KBytes
  max/ min on nodes  :       6990.97       4277.73

    ORTHCH:  cpu time      0.2839: real time      0.2861
     LOOP+:  cpu time     11.4720: real time     12.2946


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.3308: real time      3.3591
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.4966: real time      3.5265

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) : 0.3397473E-01  (-0.1658058E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8856701 magnetization 

  free energy =  -0.181184345943E+04  energy without entropy=  -0.181184345943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2950: real time      0.2973
  RMM-DIIS:  cpu time      1.4598: real time      1.4726
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9890: real time      2.0058

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1980559E-02  (-0.2027666E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8875768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  0.5915

  free energy =  -0.181184543999E+04  energy without entropy=  -0.181184543999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.8232: real time      1.8385
    ORTHCH:  cpu time      0.0736: real time      0.0740
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3411: real time      2.3604

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4212279E-03  (-0.4386262E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8888393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792  0.6792

  free energy =  -0.181184586122E+04  energy without entropy=  -0.181184586122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.1636: real time      1.1737
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6031: real time      1.6168

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.2545820E-04  (-0.4617125E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8888393 magnetization 

  free energy =  -0.181184588668E+04  energy without entropy=  -0.181184588668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.8010: real time      0.8066
    FORCOR:  cpu time      0.1244: real time      0.1249
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1811.84588668 eV

  energy  without entropy=    -1811.84588668  energy(sigma->0) =    -1811.84588668
 
 d Force =-0.3131885E-01[-0.899E-01, 0.273E-01]  d Energy =-0.3156603E-01 0.247E-03
 d Force = 0.2824608E+00[ 0.217E-01, 0.543E+00]  d Ewald  = 0.2820744E+00 0.386E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0992


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.196465    1.311380
  FORCE total and by dimension   22.713766   12.520101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.845887  see above
  kinetic energy EKIN   =        13.726035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.119852 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.2557: real time      0.2880
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135893.18 KBytes
  max/ min on nodes  :       6991.84       4277.24

    ORTHCH:  cpu time      0.2879: real time      0.2902
     LOOP+:  cpu time     11.2139: real time     11.3476


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.4792: real time      3.5145
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.6447: real time      3.6816

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.7083376E-02  (-0.3173302E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.8878846 magnetization 

  free energy =  -0.181185294459E+04  energy without entropy=  -0.181185294459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1010
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2911: real time      0.2934
  RMM-DIIS:  cpu time      1.5060: real time      1.5186
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0662: real time      2.0831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2438935E-02  (-0.2474229E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.8894470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.5764

  free energy =  -0.181185538353E+04  energy without entropy=  -0.181185538353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.7222: real time      1.7370
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2401: real time      2.2591

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4083118E-03  (-0.4239001E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.8903665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  0.7080  0.7080

  free energy =  -0.181185579184E+04  energy without entropy=  -0.181185579184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0680
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.2108: real time      1.2212
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6502: real time      1.6640

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.4028526E-04  (-0.5741500E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.8903665 magnetization 

  free energy =  -0.181185583213E+04  energy without entropy=  -0.181185583213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0843: real time      0.0849
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8076: real time      0.8136
    FORCOR:  cpu time      0.1490: real time      0.1498
    FORHAR:  cpu time      0.0841: real time      0.0844
    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  =     -1811.85583213 eV

  energy  without entropy=    -1811.85583213  energy(sigma->0) =    -1811.85583213
 
 d Force = 0.1012006E-01[-0.462E-01, 0.665E-01]  d Energy = 0.9945451E-02 0.175E-03
 d Force = 0.2887026E+00[ 0.255E-01, 0.552E+00]  d Ewald  = 0.2882591E+00 0.443E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.6456: real time      0.6479


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.354262    1.308577
  FORCE total and by dimension   22.665216   12.651704
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.855832  see above
  kinetic energy EKIN   =        13.735545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.120287 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      1.0617: real time      1.1012
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135890.17 KBytes
  max/ min on nodes  :       6991.47       4277.88

    ORTHCH:  cpu time      0.2864: real time      0.2887
     LOOP+:  cpu time     12.8093: real time     12.9537


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1291
    SETDIJ:  cpu time      0.0213: real time      0.0214
     EDDAV:  cpu time      3.1813: real time      3.2071
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.4084: real time      3.4358

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) :-0.4381399E-01  (-0.2941060E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8879020 magnetization 

  free energy =  -0.181189960583E+04  energy without entropy=  -0.181189960583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0854
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2911: real time      0.2934
  RMM-DIIS:  cpu time      1.4591: real time      1.4716
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0038: real time      2.0205

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2797378E-02  (-0.2851106E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8904870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.5747

  free energy =  -0.181190240321E+04  energy without entropy=  -0.181190240321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0870
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.7076: real time      1.7239
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2455: real time      2.2660

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.4112292E-03  (-0.4406709E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8919878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913  0.6913

  free energy =  -0.181190281444E+04  energy without entropy=  -0.181190281444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2825: real time      0.2847
  RMM-DIIS:  cpu time      1.2286: real time      1.2393
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6681: real time      1.6823

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3555552E-04  (-0.6333252E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.8919878 magnetization 

  free energy =  -0.181190284999E+04  energy without entropy=  -0.181190284999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8025: real time      0.8081
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1811.90284999 eV

  energy  without entropy=    -1811.90284999  energy(sigma->0) =    -1811.90284999
 
 d Force = 0.4736272E-01[-0.106E-01, 0.105E+00]  d Energy = 0.4701786E-01 0.345E-03
 d Force = 0.2682654E+00[-0.150E-02, 0.538E+00]  d Ewald  = 0.2677708E+00 0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.033404    1.281023
  FORCE total and by dimension   22.187966   12.335797
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.902850  see above
  kinetic energy EKIN   =        13.781498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121352 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.980
    WAVPRE:  cpu time      0.2579: real time      0.2933
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135885.54 KBytes
  max/ min on nodes  :       6990.87       4278.90

    ORTHCH:  cpu time      0.2869: real time      0.2890
     LOOP+:  cpu time     11.1126: real time     11.2438


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.0787: real time      3.1024
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2427: real time      3.2679

 eigenvalue-minimisations  :  2052
 total energy-change (2. order) :-0.6343248E-01  (-0.4113598E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.8894368 magnetization 

  free energy =  -0.181196624692E+04  energy without entropy=  -0.181196624692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0694
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2915: real time      0.2946
  RMM-DIIS:  cpu time      1.4687: real time      1.4810
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9967: real time      2.0149

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3493275E-02  (-0.3525007E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.8918411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5234
  0.5234

  free energy =  -0.181196974019E+04  energy without entropy=  -0.181196974019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.6975: real time      1.7118
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2151: real time      2.2336

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.4658505E-03  (-0.5114280E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.8932717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5831
  0.5831  0.5831

  free energy =  -0.181197020604E+04  energy without entropy=  -0.181197020604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.2548: real time      1.2658
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6941: real time      1.7085

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.5125244E-04  (-0.7615752E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.8932717 magnetization 

  free energy =  -0.181197025730E+04  energy without entropy=  -0.181197025730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8031: real time      0.8090
    FORCOR:  cpu time      0.1524: real time      0.1532
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1811.97025730 eV

  energy  without entropy=    -1811.97025730  energy(sigma->0) =    -1811.97025730
 
 d Force = 0.6767172E-01[ 0.567E-02, 0.130E+00]  d Energy = 0.6740731E-01 0.264E-03
 d Force = 0.2057434E+00[-0.730E-01, 0.484E+00]  d Ewald  = 0.2051686E+00 0.575E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0949


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.302045    1.234736
  FORCE total and by dimension   21.386248   11.634528
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.970257  see above
  kinetic energy EKIN   =        13.847286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122971 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.969
    WAVPRE:  cpu time      0.2569: real time      0.2984
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135893.62 KBytes
  max/ min on nodes  :       6991.01       4280.15

    ORTHCH:  cpu time      0.2861: real time      0.2882
     LOOP+:  cpu time     10.9890: real time     11.1229


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      2.9006: real time      2.9243
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0742: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0623: real time      3.0878

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.5895279E-01  (-0.5553665E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.8908542 magnetization 

  free energy =  -0.181202915883E+04  energy without entropy=  -0.181202915883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0686
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2953: real time      0.2977
  RMM-DIIS:  cpu time      1.4733: real time      1.4863
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0027: real time      2.0209

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4446963E-02  (-0.4474710E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.8932866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5284
  0.5284

  free energy =  -0.181203360580E+04  energy without entropy=  -0.181203360580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.6934: real time      1.7079
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2068: real time      2.2254

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.5640069E-03  (-0.6177780E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.8948276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719  0.6719

  free energy =  -0.181203416980E+04  energy without entropy=  -0.181203416980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.3109: real time      0.3161
  RMM-DIIS:  cpu time      1.2936: real time      1.3490
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7612: real time      1.8231

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.6910394E-04  (-0.9483175E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.8948276 magnetization 

  free energy =  -0.181203423891E+04  energy without entropy=  -0.181203423891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0635: real time      0.0638
    FORNL :  cpu time      0.8005: real time      0.8062
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1812.03423891 eV

  energy  without entropy=    -1812.03423891  energy(sigma->0) =    -1812.03423891
 
 d Force = 0.6430154E-01[-0.226E-02, 0.131E+00]  d Energy = 0.6398161E-01 0.320E-03
 d Force = 0.9550352E-01[-0.192E+00, 0.383E+00]  d Ewald  = 0.9480160E-01 0.702E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.292877    1.180020
  FORCE total and by dimension   20.438541   10.674226
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.034239  see above
  kinetic energy EKIN   =        13.909681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124558 eV

  maximum distance moved by ions :      0.27E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   358.285
 mean temperature <T/S>/<1/S>  :   358.285

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.965
    WAVPRE:  cpu time      0.2666: real time      0.3112
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135905.50 KBytes
  max/ min on nodes  :       6990.45       4282.39

    ORTHCH:  cpu time      0.2875: real time      0.2897
     LOOP+:  cpu time     10.8450: real time     11.0287


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      2.8150: real time      2.8380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9786: real time      3.0031

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) :-0.3135648E-01  (-0.5984214E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8928681 magnetization 

  free energy =  -0.181206552628E+04  energy without entropy=  -0.181206552628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2909: real time      0.2937
  RMM-DIIS:  cpu time      1.4667: real time      1.4794
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9919: real time      2.0092

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5428732E-02  (-0.5515968E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8954124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  0.6218

  free energy =  -0.181207095501E+04  energy without entropy=  -0.181207095501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.7059: real time      1.7207
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2219: real time      2.2407

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.7017016E-03  (-0.7682140E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8968973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8454
  0.8454  0.8454

  free energy =  -0.181207165671E+04  energy without entropy=  -0.181207165671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2800: real time      0.2824
  RMM-DIIS:  cpu time      1.4045: real time      1.4166
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9196: real time      1.9358

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.8709167E-04  (-0.1224182E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8967730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  0.9292  0.9292  0.3732

  free energy =  -0.181207174381E+04  energy without entropy=  -0.181207174381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0199: real time      0.0201
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.0332: real time      1.0420
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4721: real time      1.4847

 eigenvalue-minimisations  :   978
 total energy-change (2. order) :-0.1889188E-04  (-0.2052164E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8967730 magnetization 

  free energy =  -0.181207176270E+04  energy without entropy=  -0.181207176270E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0470: real time      0.0471
    FORNL :  cpu time      0.8009: real time      0.8069
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0608: real time      0.0611
    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  =     -1812.07176270 eV

  energy  without entropy=    -1812.07176270  energy(sigma->0) =    -1812.07176270
 
 d Force = 0.3797471E-01[-0.317E-01, 0.108E+00]  d Energy = 0.3752379E-01 0.451E-03
 d Force =-0.5545600E-01[-0.347E+00, 0.236E+00]  d Ewald  =-0.5627350E-01 0.817E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.133744    1.126496
  FORCE total and by dimension   19.511490    9.575897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.071763  see above
  kinetic energy EKIN   =        13.946075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.125688 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.971
    WAVPRE:  cpu time      0.2561: real time      0.3067
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135910.71 KBytes
  max/ min on nodes  :       6989.83       4284.62

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     12.3699: real time     12.5258


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      2.7971: real time      2.8202
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9627: real time      2.9873

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1219184E-01  (-0.7787143E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8966262 magnetization 

  free energy =  -0.181205955196E+04  energy without entropy=  -0.181205955196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2881: real time      0.2905
  RMM-DIIS:  cpu time      1.5163: real time      1.5292
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0379: real time      2.0548

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6081805E-02  (-0.6153011E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8988188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7379
  0.7379

  free energy =  -0.181206563377E+04  energy without entropy=  -0.181206563377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0890
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.7456: real time      1.7607
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2838: real time      2.3030

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.6360453E-03  (-0.7262555E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9000851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8940
  0.8940  0.8940

  free energy =  -0.181206626981E+04  energy without entropy=  -0.181206626981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.4217: real time      1.4340
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9361: real time      1.9526

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.9616312E-04  (-0.1271735E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8998955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8427
  1.0080  1.0080  0.5122

  free energy =  -0.181206636598E+04  energy without entropy=  -0.181206636598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.0104: real time      1.0191
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4521: real time      1.4644

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.1837413E-04  (-0.2044758E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8998955 magnetization 

  free energy =  -0.181206638435E+04  energy without entropy=  -0.181206638435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0824: real time      0.0829
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8004: real time      0.8061
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1812.06638435 eV

  energy  without entropy=    -1812.06638435  energy(sigma->0) =    -1812.06638435
 
 d Force =-0.4711882E-02[-0.750E-01, 0.656E-01]  d Energy =-0.5378349E-02 0.666E-03
 d Force =-0.2301014E+00[-0.522E+00, 0.614E-01]  d Ewald  =-0.2309900E+00 0.889E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.963115    1.082217
  FORCE total and by dimension   18.744541    8.466078
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.066384  see above
  kinetic energy EKIN   =        13.940309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.126076 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.982
    WAVPRE:  cpu time      0.2558: real time      0.2947
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135902.49 KBytes
  max/ min on nodes  :       6988.90       4285.62

    ORTHCH:  cpu time      0.2855: real time      0.2877
     LOOP+:  cpu time     12.4622: real time     12.6255


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.0846: real time      3.1127
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.2472: real time      3.2767

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.6268852E-01  (-0.9307683E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9012567 magnetization 

  free energy =  -0.181200367745E+04  energy without entropy=  -0.181200367745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0723
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2937: real time      0.2959
  RMM-DIIS:  cpu time      1.4687: real time      1.4815
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9966: real time      2.0188

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6694582E-02  (-0.6759941E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9028415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  0.8142

  free energy =  -0.181201037204E+04  energy without entropy=  -0.181201037204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0891
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.6730: real time      1.6880
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2103: real time      2.2294

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7409417E-03  (-0.8330209E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9036650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9088
  0.9088  0.9088

  free energy =  -0.181201111298E+04  energy without entropy=  -0.181201111298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0908
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2837: real time      0.2859
  RMM-DIIS:  cpu time      1.4211: real time      1.4336
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9621: real time      1.9787

 eigenvalue-minimisations  :  1409
 total energy-change (2. order) :-0.1155004E-03  (-0.1351825E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9037044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9199
  1.0602  1.0602  0.6394

  free energy =  -0.181201122848E+04  energy without entropy=  -0.181201122848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2834: real time      0.2856
  RMM-DIIS:  cpu time      1.0046: real time      1.0132
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4448: real time      1.4569

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.1884593E-04  (-0.2018908E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9037044 magnetization 

  free energy =  -0.181201124732E+04  energy without entropy=  -0.181201124732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8004: real time      0.8063
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0601: real time      0.0603
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.01124732 eV

  energy  without entropy=    -1812.01124732  energy(sigma->0) =    -1812.01124732
 
 d Force =-0.5435814E-01[-0.123E+00, 0.139E-01]  d Energy =-0.5513703E-01 0.779E-03
 d Force =-0.4064837E+00[-0.692E+00,-0.121E+00]  d Ewald  =-0.4073460E+00 0.862E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.849285    1.049398
  FORCE total and by dimension   18.176103    7.411433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.011247  see above
  kinetic energy EKIN   =        13.885413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.125835 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2576: real time      0.2995
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135911.64 KBytes
  max/ min on nodes  :       6989.85       4287.87

    ORTHCH:  cpu time      0.2862: real time      0.2882
     LOOP+:  cpu time     12.6446: real time     12.8005


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0691
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.0141: real time      3.0386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1794: real time      3.2054

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1108122E+00  (-0.9987905E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9062081 magnetization 

  free energy =  -0.181190041632E+04  energy without entropy=  -0.181190041632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0689
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2920: real time      0.2947
  RMM-DIIS:  cpu time      1.4575: real time      1.4713
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9830: real time      2.0022

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6946800E-02  (-0.7013881E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9078515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163

  free energy =  -0.181190736312E+04  energy without entropy=  -0.181190736312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2826: real time      0.2851
  RMM-DIIS:  cpu time      1.6725: real time      1.6888
    ORTHCH:  cpu time      0.0709: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1892: real time      2.2100

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.6736560E-03  (-0.7730082E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9086021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  0.7745  0.7745

  free energy =  -0.181190803678E+04  energy without entropy=  -0.181190803678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2812: real time      0.2838
  RMM-DIIS:  cpu time      1.4133: real time      1.4269
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9276: real time      1.9456

 eigenvalue-minimisations  :  1405
 total energy-change (2. order) :-0.1127831E-03  (-0.1333203E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9086393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7284
  0.8303  0.8303  0.5247

  free energy =  -0.181190814956E+04  energy without entropy=  -0.181190814956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.0969
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2824: real time      0.2849
  RMM-DIIS:  cpu time      1.0397: real time      1.0495
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5085: real time      1.5226

 eigenvalue-minimisations  :   969
 total energy-change (2. order) :-0.1742397E-04  (-0.2010248E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9086393 magnetization 

  free energy =  -0.181190816698E+04  energy without entropy=  -0.181190816698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8010: real time      0.8077
    FORCOR:  cpu time      0.1245: real time      0.1252
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1811.90816698 eV

  energy  without entropy=    -1811.90816698  energy(sigma->0) =    -1811.90816698
 
 d Force =-0.1023882E+00[-0.167E+00,-0.380E-01]  d Energy =-0.1030803E+00 0.692E-03
 d Force =-0.5636246E+00[-0.839E+00,-0.288E+00]  d Ewald  =-0.5643584E+00 0.734E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.865920    1.028176
  FORCE total and by dimension   17.808534    6.480432
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.908167  see above
  kinetic energy EKIN   =        13.782902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.125265 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2548: real time      0.3019
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135913.27 KBytes
  max/ min on nodes  :       6986.55       4287.05

    ORTHCH:  cpu time      0.2859: real time      0.2881
     LOOP+:  cpu time     12.5706: real time     12.7323


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.0041: real time      3.0281
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.1688: real time      3.1942

 eigenvalue-minimisations  :  2076
 total energy-change (2. order) : 0.1508572E+00  (-0.1095138E-01)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9134245 magnetization 

  free energy =  -0.181175729234E+04  energy without entropy=  -0.181175729234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0696
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2883: real time      0.2905
  RMM-DIIS:  cpu time      1.4598: real time      1.4725
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9823: real time      2.0006

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6978558E-02  (-0.6983125E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9138779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4029
  0.4029

  free energy =  -0.181176427089E+04  energy without entropy=  -0.181176427089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2818: real time      0.2840
  RMM-DIIS:  cpu time      1.7031: real time      1.7222
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0947: real time      0.0952
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2405: real time      2.2634

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6611623E-03  (-0.7538854E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9141377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3742
  0.3742  0.3742

  free energy =  -0.181176493206E+04  energy without entropy=  -0.181176493206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0660
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.3894: real time      1.4016
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9041: real time      1.9204

 eigenvalue-minimisations  :  1393
 total energy-change (2. order) :-0.1220632E-03  (-0.1344554E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9141834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4201
  0.4936  0.4936  0.2732

  free energy =  -0.181176505412E+04  energy without entropy=  -0.181176505412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.0063: real time      1.0147
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4456: real time      1.4575

 eigenvalue-minimisations  :   966
 total energy-change (2. order) :-0.1932865E-04  (-0.2047853E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9141834 magnetization 

  free energy =  -0.181176507345E+04  energy without entropy=  -0.181176507345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8085
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.76507345 eV

  energy  without entropy=    -1811.76507345  energy(sigma->0) =    -1811.76507345
 
 d Force =-0.1425738E+00[-0.202E+00,-0.832E-01]  d Energy =-0.1430935E+00 0.520E-03
 d Force =-0.6853343E+00[-0.948E+00,-0.422E+00]  d Ewald  =-0.6858802E+00 0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.026048    1.015679
  FORCE total and by dimension   17.592078    5.685416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.765073  see above
  kinetic energy EKIN   =        13.640475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124599 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.2570: real time      0.2941
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135913.71 KBytes
  max/ min on nodes  :       6986.77       4288.67

    ORTHCH:  cpu time      0.2867: real time      0.2889
     LOOP+:  cpu time     12.5277: real time     12.6783


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      2.8835: real time      2.9075
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0486: real time      3.0741

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1785173E+00  (-0.9950106E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9189431 magnetization 

  free energy =  -0.181158653686E+04  energy without entropy=  -0.181158653686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2924: real time      0.2947
  RMM-DIIS:  cpu time      1.4613: real time      1.4738
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1100: real time      0.1107
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.0248: real time      2.0418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6117314E-02  (-0.6447279E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9200595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8523
  0.8523

  free energy =  -0.181159265417E+04  energy without entropy=  -0.181159265417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.3616: real time      0.3644
  RMM-DIIS:  cpu time      1.7004: real time      1.7148
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2974: real time      2.3162

 eigenvalue-minimisations  :  1683
 total energy-change (2. order) :-0.5029310E-03  (-0.6153022E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9205011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1307
  1.1307  1.1307

  free energy =  -0.181159315711E+04  energy without entropy=  -0.181159315711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.3938: real time      1.4059
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9085: real time      1.9246

 eigenvalue-minimisations  :  1374
 total energy-change (2. order) :-0.1120141E-03  (-0.1188987E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9204427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0814
  1.3069  1.3069  0.6305

  free energy =  -0.181159326912E+04  energy without entropy=  -0.181159326912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.0038: real time      1.0126
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4426: real time      1.4549

 eigenvalue-minimisations  :   957
 total energy-change (2. order) :-0.1669623E-04  (-0.1695924E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9204427 magnetization 

  free energy =  -0.181159328582E+04  energy without entropy=  -0.181159328582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8021: real time      0.8079
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0018: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.59328582 eV

  energy  without entropy=    -1811.59328582  energy(sigma->0) =    -1811.59328582
 
 d Force =-0.1713298E+00[-0.225E+00,-0.117E+00]  d Energy =-0.1717876E+00 0.458E-03
 d Force =-0.7615026E+00[-0.101E+01,-0.512E+00]  d Ewald  =-0.7618264E+00 0.324E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: 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     5.325679    1.008371
  FORCE total and by dimension   17.465500    5.022033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.593286  see above
  kinetic energy EKIN   =        13.469414
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123872 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.2573: real time      0.2972
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135922.70 KBytes
  max/ min on nodes  :       6987.52       4290.24

    ORTHCH:  cpu time      0.2865: real time      0.2886
     LOOP+:  cpu time     12.5074: real time     12.6537


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1036: real time      0.1047
    SETDIJ:  cpu time      0.0221: real time      0.0222
     EDDAV:  cpu time      2.9035: real time      2.9270
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.1081: real time      3.1332

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.1955593E+00  (-0.8894280E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9269753 magnetization 

  free energy =  -0.181139770983E+04  energy without entropy=  -0.181139770983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1113
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2899: real time      0.2924
  RMM-DIIS:  cpu time      1.4723: real time      1.4850
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0399: real time      2.0569

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6419313E-02  (-0.6507871E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9270458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9259
  0.9259

  free energy =  -0.181140412915E+04  energy without entropy=  -0.181140412915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.6089: real time      1.6233
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1247: real time      2.1432

 eigenvalue-minimisations  :  1657
 total energy-change (2. order) :-0.3752763E-03  (-0.5503793E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9269965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1006
  1.1006  1.1006

  free energy =  -0.181140450442E+04  energy without entropy=  -0.181140450442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0790
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.4347: real time      1.4472
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9610: real time      1.9777

 eigenvalue-minimisations  :  1437
 total energy-change (2. order) :-0.9222448E-04  (-0.1234190E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9271530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1614
  0.8540  1.3152  1.3152

  free energy =  -0.181140459665E+04  energy without entropy=  -0.181140459665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      0.9979: real time      1.0065
    ORTHCH:  cpu time      0.1145: real time      0.1187
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4817: real time      1.4976

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1408799E-04  (-0.1564890E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9271530 magnetization 

  free energy =  -0.181140461074E+04  energy without entropy=  -0.181140461074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.9167: real time      0.9230
    FORCOR:  cpu time      0.1554: real time      0.1561
    FORHAR:  cpu time      0.0608: real time      0.0611
    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  =     -1811.40461074 eV

  energy  without entropy=    -1811.40461074  energy(sigma->0) =    -1811.40461074
 
 d Force =-0.1881433E+00[-0.238E+00,-0.139E+00]  d Energy =-0.1886751E+00 0.532E-03
 d Force =-0.7881985E+00[-0.102E+01,-0.552E+00]  d Ewald  =-0.7883065E+00 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.978555    1.004335
  FORCE total and by dimension   17.395597    4.594787
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.404611  see above
  kinetic energy EKIN   =        13.281585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123026 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.006
    WAVPRE:  cpu time      0.2585: real time      0.2985
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135921.02 KBytes
  max/ min on nodes  :       6987.45       4292.41

    ORTHCH:  cpu time      0.2857: real time      0.2878
     LOOP+:  cpu time     12.6485: real time     12.7977


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      2.7950: real time      2.8185
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9575: real time      2.9823

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.2009849E+00  (-0.8429182E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9329775 magnetization 

  free energy =  -0.181120361170E+04  energy without entropy=  -0.181120361170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0905
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2890: real time      0.2914
  RMM-DIIS:  cpu time      1.4634: real time      1.4759
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0106: real time      2.0273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5761223E-02  (-0.5801253E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9336802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7150
  0.7150

  free energy =  -0.181120937292E+04  energy without entropy=  -0.181120937292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0900
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2835: real time      0.2857
  RMM-DIIS:  cpu time      1.6560: real time      1.6708
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0785: real time      0.0790
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1994: real time      2.2181

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.4780185E-03  (-0.5577809E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9338533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8281
  0.8281  0.8281

  free energy =  -0.181120985094E+04  energy without entropy=  -0.181120985094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.3655: real time      1.3770
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8807: real time      1.8961

 eigenvalue-minimisations  :  1338
 total energy-change (2. order) :-0.9263271E-04  (-0.1011811E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9338708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9117
  1.0446  1.0446  0.6459

  free energy =  -0.181120994358E+04  energy without entropy=  -0.181120994358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.0399: real time      1.0488
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4802: real time      1.4926

 eigenvalue-minimisations  :   943
 total energy-change (2. order) :-0.1258688E-04  (-0.1447439E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9338708 magnetization 

  free energy =  -0.181120995616E+04  energy without entropy=  -0.181120995616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8008: real time      0.8065
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1811.20995616 eV

  energy  without entropy=    -1811.20995616  energy(sigma->0) =    -1811.20995616
 
 d Force =-0.1943344E+00[-0.240E+00,-0.148E+00]  d Energy =-0.1946546E+00 0.320E-03
 d Force =-0.7659044E+00[-0.989E+00,-0.543E+00]  d Ewald  =-0.7658147E+00-0.898E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: 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     4.866528    1.001706
  FORCE total and by dimension   17.350061    4.473747
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.209956  see above
  kinetic energy EKIN   =        13.087541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122415 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
    WAVPRE:  cpu time      0.2557: real time      0.2943
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135916.83 KBytes
  max/ min on nodes  :       6989.15       4293.29

    ORTHCH:  cpu time      0.2869: real time      0.2890
     LOOP+:  cpu time     12.3136: real time     12.4575


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0662
    SETDIJ:  cpu time      0.0195: real time      0.0197
     EDDAV:  cpu time      2.8096: real time      2.8330
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9731: real time      2.9981

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1976833E+00  (-0.7247817E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9402087 magnetization 

  free energy =  -0.181101226029E+04  energy without entropy=  -0.181101226029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2915: real time      0.2939
  RMM-DIIS:  cpu time      1.4647: real time      1.4774
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0783: real time      0.0787
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9932: real time      2.0102

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5420850E-02  (-0.5519343E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9405141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  0.7912

  free energy =  -0.181101768114E+04  energy without entropy=  -0.181101768114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.6816: real time      1.6962
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0205: real time      0.0206
    CHARGE:  cpu time      0.0877: real time      0.0882
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2301: real time      2.2489

 eigenvalue-minimisations  :  1701
 total energy-change (2. order) :-0.4816883E-03  (-0.5539894E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9405119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9973
  0.9973  0.9973

  free energy =  -0.181101816283E+04  energy without entropy=  -0.181101816283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1086: real time      0.1094
    SETDIJ:  cpu time      0.0228: real time      0.0229
    EDDIAG:  cpu time      0.2843: real time      0.2866
  RMM-DIIS:  cpu time      1.3884: real time      1.4008
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9523: real time      1.9690

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.8702070E-04  (-0.1036633E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9405295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9806
  1.1609  1.1609  0.6201

  free energy =  -0.181101824985E+04  energy without entropy=  -0.181101824985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2943: real time      0.2967
  RMM-DIIS:  cpu time      1.0097: real time      1.0185
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4613: real time      1.4738

 eigenvalue-minimisations  :   946
 total energy-change (2. order) :-0.1348426E-04  (-0.1440423E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9405295 magnetization 

  free energy =  -0.181101826334E+04  energy without entropy=  -0.181101826334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8028: real time      0.8087
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.01826334 eV

  energy  without entropy=    -1811.01826334  energy(sigma->0) =    -1811.01826334
 
 d Force =-0.1914839E+00[-0.234E+00,-0.149E+00]  d Energy =-0.1916928E+00 0.209E-03
 d Force =-0.6987555E+00[-0.911E+00,-0.486E+00]  d Ewald  =-0.6985069E+00-0.249E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.727839    0.999522
  FORCE total and by dimension   17.312230    4.328651
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.018263  see above
  kinetic energy EKIN   =        12.896299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121964 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
    WAVPRE:  cpu time      0.2604: real time      0.3789
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135923.86 KBytes
  max/ min on nodes  :       6989.33       4295.98

    ORTHCH:  cpu time      0.2888: real time      0.2910
     LOOP+:  cpu time     12.4014: real time     12.6272


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      2.9376: real time      2.9620
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1039: real time      3.1298

 eigenvalue-minimisations  :  2052
 total energy-change (2. order) : 0.1872781E+00  (-0.6895833E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9465246 magnetization 

  free energy =  -0.181083097174E+04  energy without entropy=  -0.181083097174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2892: real time      0.2915
  RMM-DIIS:  cpu time      1.5473: real time      1.5599
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.0704: real time      2.0870

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5157004E-02  (-0.5197507E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9468336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6193
  0.6193

  free energy =  -0.181083612875E+04  energy without entropy=  -0.181083612875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.6767: real time      1.6925
    ORTHCH:  cpu time      0.1737: real time      0.1746
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2943: real time      2.3145

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.4501859E-03  (-0.5182100E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9467465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898  0.6898

  free energy =  -0.181083657893E+04  energy without entropy=  -0.181083657893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2839: real time      0.2862
  RMM-DIIS:  cpu time      1.4051: real time      1.4168
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9226: real time      1.9383

 eigenvalue-minimisations  :  1377
 total energy-change (2. order) :-0.9028475E-04  (-0.1055594E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9468258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  0.8986  0.8986  0.5590

  free energy =  -0.181083666922E+04  energy without entropy=  -0.181083666922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      0.9728: real time      0.9810
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4118: real time      1.4236

 eigenvalue-minimisations  :   935
 total energy-change (2. order) :-0.8199037E-05  (-0.1425946E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9468258 magnetization 

  free energy =  -0.181083667742E+04  energy without entropy=  -0.181083667742E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0475: real time      0.0478
    FORNL :  cpu time      0.8010: real time      0.8069
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.83667742 eV

  energy  without entropy=    -1810.83667742  energy(sigma->0) =    -1810.83667742
 
 d Force =-0.1814641E+00[-0.222E+00,-0.141E+00]  d Energy =-0.1815859E+00 0.122E-03
 d Force =-0.5928623E+00[-0.796E+00,-0.389E+00]  d Ewald  =-0.5924885E+00-0.374E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.564253    0.997147
  FORCE total and by dimension   17.271101    4.160534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.836677  see above
  kinetic energy EKIN   =        12.715015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121663 eV

  maximum distance moved by ions :      0.26E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   348.379
 mean temperature <T/S>/<1/S>  :   348.379

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
    WAVPRE:  cpu time      0.2671: real time      0.3233
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135921.55 KBytes
  max/ min on nodes  :       6988.68       4298.13

    ORTHCH:  cpu time      0.2909: real time      0.2931
     LOOP+:  cpu time     12.6032: real time     12.7746


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      2.9790: real time      3.0129
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1416: real time      3.1770

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1713225E+00  (-0.4882367E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9525156 magnetization 

  free energy =  -0.181066534668E+04  energy without entropy=  -0.181066534668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4702: real time      1.4832
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9956: real time      2.0127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4330433E-02  (-0.4372713E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9528827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  0.8045

  free energy =  -0.181066967712E+04  energy without entropy=  -0.181066967712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.6553: real time      1.6696
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1701: real time      2.1882

 eigenvalue-minimisations  :  1685
 total energy-change (2. order) :-0.3856992E-03  (-0.4341909E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9528618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0111
  1.0111  1.0111

  free energy =  -0.181067006282E+04  energy without entropy=  -0.181067006282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2867: real time      0.2890
  RMM-DIIS:  cpu time      1.3369: real time      1.3486
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7811: real time      1.7964

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) :-0.7620113E-04  (-0.8217731E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9528618 magnetization 

  free energy =  -0.181067013902E+04  energy without entropy=  -0.181067013902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0479: real time      0.0482
    FORNL :  cpu time      0.8417: real time      0.8604
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.67013902 eV

  energy  without entropy=    -1810.67013902  energy(sigma->0) =    -1810.67013902
 
 d Force =-0.1665093E+00[-0.206E+00,-0.127E+00]  d Energy =-0.1665384E+00 0.291E-04
 d Force =-0.4557844E+00[-0.652E+00,-0.259E+00]  d Ewald  =-0.4553200E+00-0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.1002


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.382801    0.994013
  FORCE total and by dimension   17.216803    3.975991
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.670139  see above
  kinetic energy EKIN   =        12.548613
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121526 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
    WAVPRE:  cpu time      0.2572: real time      0.2890
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135920.67 KBytes
  max/ min on nodes  :       6990.41       4297.07

    ORTHCH:  cpu time      0.2845: real time      0.2867
     LOOP+:  cpu time     10.9133: real time     11.0656


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0202: real time      0.0204
     EDDAV:  cpu time      2.9479: real time      2.9720
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1131: real time      3.1387

 eigenvalue-minimisations  :  2028
 total energy-change (2. order) : 0.1526375E+00  (-0.4130529E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9577869 magnetization 

  free energy =  -0.181051742530E+04  energy without entropy=  -0.181051742530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0975: real time      0.0983
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2917: real time      0.2945
  RMM-DIIS:  cpu time      1.4604: real time      1.4730
    ORTHCH:  cpu time      0.0722: real time      0.0727
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0764: real time      0.0769
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0198: real time      2.0371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3949861E-02  (-0.4022663E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9581751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  0.6593

  free energy =  -0.181052137516E+04  energy without entropy=  -0.181052137516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.6624: real time      1.6769
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1785: real time      2.1971

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.3701636E-03  (-0.4211437E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9581530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7018
  0.7018  0.7018

  free energy =  -0.181052174532E+04  energy without entropy=  -0.181052174532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0662
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.3094: real time      1.3214
    ORTHCH:  cpu time      0.1174: real time      0.1188
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7934: real time      1.8099

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.5967461E-04  (-0.7614521E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9581530 magnetization 

  free energy =  -0.181052180500E+04  energy without entropy=  -0.181052180500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0758
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8596: real time      0.8655
    FORCOR:  cpu time      0.1270: real time      0.1277
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1810.52180500 eV

  energy  without entropy=    -1810.52180500  energy(sigma->0) =    -1810.52180500
 
 d Force =-0.1484621E+00[-0.187E+00,-0.110E+00]  d Energy =-0.1483340E+00-0.128E-03
 d Force =-0.2959748E+00[-0.488E+00,-0.104E+00]  d Ewald  =-0.2954395E+00-0.535E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1086: real time      0.1091


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.314165    0.990161
  FORCE total and by dimension   17.150087    3.819570
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.521805  see above
  kinetic energy EKIN   =        12.400198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121607 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.2554: real time      0.2998
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135917.08 KBytes
  max/ min on nodes  :       6989.25       4297.69

    ORTHCH:  cpu time      0.2880: real time      0.2902
     LOOP+:  cpu time     10.9676: real time     11.1050


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0688
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.0327: real time      3.0574
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1976: real time      3.2238

 eigenvalue-minimisations  :  2172
 total energy-change (2. order) : 0.1324753E+00  (-0.3401291E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9626861 magnetization 

  free energy =  -0.181038926998E+04  energy without entropy=  -0.181038926998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0895
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2918: real time      0.2946
  RMM-DIIS:  cpu time      1.4633: real time      1.4756
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0114: real time      2.0284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3381508E-02  (-0.3377685E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9630500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4233
  0.4233

  free energy =  -0.181039265148E+04  energy without entropy=  -0.181039265148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0958: real time      0.0965
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      1.6587: real time      1.6731
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2062: real time      2.2247

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.3651454E-03  (-0.4008407E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9631866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185  0.7185

  free energy =  -0.181039301663E+04  energy without entropy=  -0.181039301663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2841: real time      0.2865
  RMM-DIIS:  cpu time      1.2911: real time      1.3030
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7326: real time      1.7483

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.5541324E-04  (-0.6650241E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9631866 magnetization 

  free energy =  -0.181039307204E+04  energy without entropy=  -0.181039307204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8500: real time      0.8589
    FORCOR:  cpu time      0.1501: real time      0.1508
    FORHAR:  cpu time      0.0619: real time      0.0622
    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  =     -1810.39307204 eV

  energy  without entropy=    -1810.39307204  energy(sigma->0) =    -1810.39307204
 
 d Force =-0.1288777E+00[-0.167E+00,-0.906E-01]  d Energy =-0.1287330E+00-0.145E-03
 d Force =-0.1222203E+00[-0.311E+00, 0.665E-01]  d Ewald  =-0.1216405E+00-0.580E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.490247    0.985265
  FORCE total and by dimension   17.065283    3.968069
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.393072  see above
  kinetic energy EKIN   =        12.271298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121774 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
    WAVPRE:  cpu time      0.2559: real time      0.2943
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135914.16 KBytes
  max/ min on nodes  :       6989.05       4297.46

    ORTHCH:  cpu time      0.2837: real time      0.2860
     LOOP+:  cpu time     11.0045: real time     11.1388


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.3099: real time      3.3381
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.4756: real time      3.5053

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) : 0.1126331E+00  (-0.2806368E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9674076 magnetization 

  free energy =  -0.181028038352E+04  energy without entropy=  -0.181028038352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0684
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2904: real time      0.2926
  RMM-DIIS:  cpu time      1.4611: real time      1.4733
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9850: real time      2.0016

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2955061E-02  (-0.3102630E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9671702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8196
  0.8196

  free energy =  -0.181028333858E+04  energy without entropy=  -0.181028333858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.6315: real time      1.6452
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1473: real time      2.1650

 eigenvalue-minimisations  :  1693
 total energy-change (2. order) :-0.3530907E-03  (-0.3814301E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9671729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0762
  1.0762  1.0762

  free energy =  -0.181028369167E+04  energy without entropy=  -0.181028369167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.3259: real time      1.3373
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7656: real time      1.7806

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.5602903E-04  (-0.7123249E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9671729 magnetization 

  free energy =  -0.181028374770E+04  energy without entropy=  -0.181028374770E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      0.8035: real time      0.8092
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.28374770 eV

  energy  without entropy=    -1810.28374770  energy(sigma->0) =    -1810.28374770
 
 d Force =-0.1093743E+00[-0.148E+00,-0.709E-01]  d Energy =-0.1093243E+00-0.500E-04
 d Force = 0.5631061E-01[-0.131E+00, 0.244E+00]  d Ewald  = 0.5692332E-01-0.613E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.636477    0.978916
  FORCE total and by dimension   16.955317    4.091133
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.283748  see above
  kinetic energy EKIN   =        12.161835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.121912 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
    WAVPRE:  cpu time      0.2953: real time      0.3409
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135915.62 KBytes
  max/ min on nodes  :       6988.53       4298.78

    ORTHCH:  cpu time      0.2878: real time      0.2899
     LOOP+:  cpu time     11.2299: real time     11.3687


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0690
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.5865: real time      3.6154
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.0799: real time      0.0804
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7586: real time      3.7890

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.9445448E-01  (-0.2669870E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9706198 magnetization 

  free energy =  -0.181018923719E+04  energy without entropy=  -0.181018923719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0682
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2945: real time      0.2970
  RMM-DIIS:  cpu time      1.4861: real time      1.4992
    ORTHCH:  cpu time      0.1076: real time      0.1082
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0510: real time      2.0692

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2748475E-02  (-0.2835803E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9708071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  0.8088

  free energy =  -0.181019198566E+04  energy without entropy=  -0.181019198566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0943
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.6873: real time      1.7018
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2303: real time      2.2493

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) :-0.3215530E-03  (-0.3421298E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9708138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7089
  0.7089  0.7089

  free energy =  -0.181019230721E+04  energy without entropy=  -0.181019230721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.2715: real time      1.2824
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7128: real time      1.7273

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.5250267E-04  (-0.6034252E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9708138 magnetization 

  free energy =  -0.181019235972E+04  energy without entropy=  -0.181019235972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0475: real time      0.0478
    FORNL :  cpu time      0.8030: real time      0.8091
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.19235972 eV

  energy  without entropy=    -1810.19235972  energy(sigma->0) =    -1810.19235972
 
 d Force =-0.9148206E-01[-0.131E+00,-0.523E-01]  d Energy =-0.9138798E-01-0.941E-04
 d Force = 0.2305689E+00[ 0.419E-01, 0.419E+00]  d Ewald  = 0.2312051E+00-0.636E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.760437    0.971669
  FORCE total and by dimension   16.829799    4.196593
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.192360  see above
  kinetic energy EKIN   =        12.070219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122140 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.2500: real time      0.3001
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135916.41 KBytes
  max/ min on nodes  :       6988.41       4297.84

    ORTHCH:  cpu time      0.2876: real time      0.2899
     LOOP+:  cpu time     11.5341: real time     11.6810


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0692
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7149: real time      3.7474
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0790: real time      0.0795
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8849: real time      3.9190

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7901521E-01  (-0.2954799E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9734089 magnetization 

  free energy =  -0.181011329200E+04  energy without entropy=  -0.181011329200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2887: real time      0.2910
  RMM-DIIS:  cpu time      1.5314: real time      1.5479
    ORTHCH:  cpu time      0.0727: real time      0.0732
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0557: real time      2.0763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2420886E-02  (-0.2433797E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9736030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5654
  0.5654

  free energy =  -0.181011571289E+04  energy without entropy=  -0.181011571289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2840: real time      0.2864
  RMM-DIIS:  cpu time      1.6545: real time      1.6690
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1734: real time      2.1920

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.3247455E-03  (-0.3366933E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9736014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6178
  0.6178  0.6178

  free energy =  -0.181011603763E+04  energy without entropy=  -0.181011603763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.2025: real time      1.2134
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6420: real time      1.6565

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.4669809E-04  (-0.5297649E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9736014 magnetization 

  free energy =  -0.181011608433E+04  energy without entropy=  -0.181011608433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8012: real time      0.8070
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.11608433 eV

  energy  without entropy=    -1810.11608433  energy(sigma->0) =    -1810.11608433
 
 d Force =-0.7637956E-01[-0.117E+00,-0.362E-01]  d Energy =-0.7627539E-01-0.104E-03
 d Force = 0.3924079E+00[ 0.201E+00, 0.583E+00]  d Ewald  = 0.3930528E+00-0.645E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     4.859421    0.963468
  FORCE total and by dimension   16.687747    4.282714
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.116084  see above
  kinetic energy EKIN   =        11.993664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122421 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.987
    WAVPRE:  cpu time      0.2519: real time      0.2966
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135921.16 KBytes
  max/ min on nodes  :       6990.90       4298.96

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.5332: real time     11.6797


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0659
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      4.0614: real time      4.0956
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.2255: real time      4.2612

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.6771548E-01  (-0.2378831E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9752523 magnetization 

  free energy =  -0.181004832215E+04  energy without entropy=  -0.181004832215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2939: real time      0.2963
  RMM-DIIS:  cpu time      1.4600: real time      1.4731
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9880: real time      2.0052

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2550050E-02  (-0.2605971E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9756383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4926
  0.4926

  free energy =  -0.181005087220E+04  energy without entropy=  -0.181005087220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0942
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2855: real time      0.2879
  RMM-DIIS:  cpu time      1.7169: real time      1.7317
    ORTHCH:  cpu time      0.0694: real time      0.0700
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2633: real time      2.2824

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4724195E-03  (-0.4838177E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9759474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8724
  0.8724  0.8724

  free energy =  -0.181005134462E+04  energy without entropy=  -0.181005134462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2936: real time      0.2959
  RMM-DIIS:  cpu time      1.2580: real time      1.2694
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7084: real time      1.7235

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.3656580E-04  (-0.6219988E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9759474 magnetization 

  free energy =  -0.181005138119E+04  energy without entropy=  -0.181005138119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8013: real time      0.8075
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0610: real time      0.0613
    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  =     -1810.05138119 eV

  energy  without entropy=    -1810.05138119  energy(sigma->0) =    -1810.05138119
 
 d Force =-0.6493014E-01[-0.106E+00,-0.235E-01]  d Energy =-0.6470314E-01-0.227E-03
 d Force = 0.5348154E+00[ 0.340E+00, 0.729E+00]  d Ewald  = 0.5354572E+00-0.642E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.935639    0.954832
  FORCE total and by dimension   16.538170    4.350666
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.051381  see above
  kinetic energy EKIN   =        11.928539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.122842 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.2541: real time      0.3019
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135915.94 KBytes
  max/ min on nodes  :       6991.28       4298.66

    ORTHCH:  cpu time      0.2867: real time      0.2890
     LOOP+:  cpu time     11.9691: real time     12.1186


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1261: real time      0.1273
    SETDIJ:  cpu time      0.0266: real time      0.0268
     EDDAV:  cpu time      3.9643: real time      3.9987
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.1950: real time      4.2313

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.6014926E-01  (-0.2768546E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9769540 magnetization 

  free energy =  -0.180999119536E+04  energy without entropy=  -0.180999119536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0716
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2901: real time      0.2927
  RMM-DIIS:  cpu time      1.4610: real time      1.4754
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9849: real time      2.0075

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2317510E-02  (-0.2477895E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9771808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077

  free energy =  -0.180999351287E+04  energy without entropy=  -0.180999351287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0878
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2846: real time      0.2872
  RMM-DIIS:  cpu time      1.6992: real time      1.7162
    ORTHCH:  cpu time      0.0720: real time      0.0726
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2396: real time      2.2613

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4408441E-03  (-0.4546273E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9776074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9462
  0.9462  0.9462

  free energy =  -0.180999395372E+04  energy without entropy=  -0.180999395372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0883
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2837: real time      0.2864
  RMM-DIIS:  cpu time      1.2520: real time      1.2646
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7133: real time      1.7300

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3554994E-04  (-0.5736898E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9776074 magnetization 

  free energy =  -0.180999398927E+04  energy without entropy=  -0.180999398927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8000: real time      0.8067
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.99398927 eV

  energy  without entropy=    -1809.99398927  energy(sigma->0) =    -1809.99398927
 
 d Force =-0.5757989E-01[-0.100E+00,-0.149E-01]  d Energy =-0.5739192E-01-0.188E-03
 d Force = 0.6526436E+00[ 0.454E+00, 0.851E+00]  d Ewald  = 0.6532629E+00-0.619E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.988733    0.946448
  FORCE total and by dimension   16.392966    4.400637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.993989  see above
  kinetic energy EKIN   =        11.870770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123219 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.3117: real time      0.3600
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135916.07 KBytes
  max/ min on nodes  :       6992.05       4299.11

    ORTHCH:  cpu time      0.3293: real time      0.3317
     LOOP+:  cpu time     12.0129: real time     12.1746


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6574: real time      3.6869
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8208: real time      3.8518

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5687755E-01  (-0.3255190E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9788487 magnetization 

  free energy =  -0.180993707617E+04  energy without entropy=  -0.180993707617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2928: real time      0.2951
  RMM-DIIS:  cpu time      1.4699: real time      1.4825
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9965: real time      2.0133

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2259907E-02  (-0.2294370E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9791699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7230
  0.7230

  free energy =  -0.180993933607E+04  energy without entropy=  -0.180993933607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.6738: real time      1.6883
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1913: real time      2.2104

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.3490257E-03  (-0.3522725E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9790969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  0.7058  0.7058

  free energy =  -0.180993968510E+04  energy without entropy=  -0.180993968510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.2261: real time      1.2371
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6649: real time      1.6794

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.4361217E-04  (-0.5152948E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9790969 magnetization 

  free energy =  -0.180993972871E+04  energy without entropy=  -0.180993972871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8021: real time      0.8081
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1809.93972871 eV

  energy  without entropy=    -1809.93972871  energy(sigma->0) =    -1809.93972871
 
 d Force =-0.5446306E-01[-0.986E-01,-0.104E-01]  d Energy =-0.5426056E-01-0.203E-03
 d Force = 0.7428545E+00[ 0.541E+00, 0.945E+00]  d Ewald  = 0.7434341E+00-0.580E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: 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     5.021277    0.939296
  FORCE total and by dimension   16.269091    4.434390
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.939729  see above
  kinetic energy EKIN   =        11.816161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123567 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2602: real time      0.2732
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135914.22 KBytes
  max/ min on nodes  :       6993.85       4299.17

    ORTHCH:  cpu time      0.2852: real time      0.2875
     LOOP+:  cpu time     11.4605: real time     11.5706


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6874: real time      3.7180
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8523: real time      3.8844

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5737246E-01  (-0.2535650E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9801204 magnetization 

  free energy =  -0.180988231265E+04  energy without entropy=  -0.180988231265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0912
    SETDIJ:  cpu time      0.0198: real time      0.0198
    EDDIAG:  cpu time      0.2960: real time      0.2984
  RMM-DIIS:  cpu time      1.4611: real time      1.4740
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0150: real time      2.0322

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2001714E-02  (-0.2029106E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9800091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

  free energy =  -0.180988431436E+04  energy without entropy=  -0.180988431436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0689
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2868: real time      0.2890
  RMM-DIIS:  cpu time      1.7400: real time      1.7667
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2612: real time      2.2927

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.3238520E-03  (-0.3212514E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9799540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213  0.6213

  free energy =  -0.180988463821E+04  energy without entropy=  -0.180988463821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2869: real time      0.2892
  RMM-DIIS:  cpu time      3.0813: real time      3.1008
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.5246: real time      3.5477

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.4182791E-04  (-0.4590360E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9799540 magnetization 

  free energy =  -0.180988468004E+04  energy without entropy=  -0.180988468004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8023: real time      0.8079
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1809.88468004 eV

  energy  without entropy=    -1809.88468004  energy(sigma->0) =    -1809.88468004
 
 d Force =-0.5525788E-01[-0.101E+00,-0.982E-02]  d Energy =-0.5504867E-01-0.209E-03
 d Force = 0.8052267E+00[ 0.600E+00, 0.101E+01]  d Ewald  = 0.8057485E+00-0.522E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0948


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.034046    0.934141
  FORCE total and by dimension   16.179794    4.451836
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.884680  see above
  kinetic energy EKIN   =        11.760826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123854 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   312.614
 mean temperature <T/S>/<1/S>  :   312.614

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.2618: real time      0.3186
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135926.66 KBytes
  max/ min on nodes  :       6994.64       4299.66

    ORTHCH:  cpu time      0.2873: real time      0.2894
     LOOP+:  cpu time     13.4461: real time     13.6210


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.8321: real time      3.8674
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9950: real time      4.0317

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.6095726E-01  (-0.1714371E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9803531 magnetization 

  free energy =  -0.180982368095E+04  energy without entropy=  -0.180982368095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.3605: real time      0.3643
  RMM-DIIS:  cpu time      1.5750: real time      1.5879
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1698: real time      2.1882

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1985527E-02  (-0.2028899E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9805183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5068
  0.5068

  free energy =  -0.180982566648E+04  energy without entropy=  -0.180982566648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2864: real time      0.2888
  RMM-DIIS:  cpu time      1.7276: real time      1.7428
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2501: real time      2.2694

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4319997E-03  (-0.4395237E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9806591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315  0.6315

  free energy =  -0.180982609848E+04  energy without entropy=  -0.180982609848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.1856: real time      1.1961
    ORTHCH:  cpu time      0.0720: real time      0.0726
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6272: real time      1.6415

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.2885074E-04  (-0.4663798E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9806591 magnetization 

  free energy =  -0.180982612733E+04  energy without entropy=  -0.180982612733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8022: real time      0.8083
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.82612733 eV

  energy  without entropy=    -1809.82612733  energy(sigma->0) =    -1809.82612733
 
 d Force =-0.5888525E-01[-0.105E+00,-0.126E-01]  d Energy =-0.5855271E-01-0.333E-03
 d Force = 0.8420861E+00[ 0.635E+00, 0.105E+01]  d Ewald  = 0.8425365E+00-0.450E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.024638    0.932040
  FORCE total and by dimension   16.143400    4.450037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.826127  see above
  kinetic energy EKIN   =        11.701960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124167 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2562: real time      0.3001
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135932.38 KBytes
  max/ min on nodes  :       6994.36       4299.86

    ORTHCH:  cpu time      0.3410: real time      0.3434
     LOOP+:  cpu time     11.8804: real time     12.0276


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9278: real time      3.9608
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0908: real time      4.1253

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.6539525E-01  (-0.2744829E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9810405 magnetization 

  free energy =  -0.180976070323E+04  energy without entropy=  -0.180976070323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2913: real time      0.2935
  RMM-DIIS:  cpu time      1.4667: real time      1.4791
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9918: real time      2.0081

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1934342E-02  (-0.1981425E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9808819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5184
  0.5184

  free energy =  -0.180976263757E+04  energy without entropy=  -0.180976263757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0957
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.9810: real time      1.9965
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5254: real time      2.5451

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.3621038E-03  (-0.3640456E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9809554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  0.8131  0.8131

  free energy =  -0.180976299967E+04  energy without entropy=  -0.180976299967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2854: real time      0.2878
  RMM-DIIS:  cpu time      1.3047: real time      1.3159
    ORTHCH:  cpu time      0.0862: real time      0.0867
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7628: real time      1.7775

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3097957E-04  (-0.4763479E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9809554 magnetization 

  free energy =  -0.180976303065E+04  energy without entropy=  -0.180976303065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.6372: real time      0.6395
    FORLOC:  cpu time      0.0626: real time      0.0629
    FORNL :  cpu time      1.2818: real time      1.2888
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0618: real time      0.0621
    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  =     -1809.76303065 eV

  energy  without entropy=    -1809.76303065  energy(sigma->0) =    -1809.76303065
 
 d Force =-0.6347389E-01[-0.110E+00,-0.169E-01]  d Energy =-0.6309668E-01-0.377E-03
 d Force = 0.8579259E+00[ 0.650E+00, 0.107E+01]  d Ewald  = 0.8583118E+00-0.386E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.995787    0.933392
  FORCE total and by dimension   16.166819    4.431471
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.763031  see above
  kinetic energy EKIN   =        11.638614
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124417 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2619: real time      0.2993
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135935.86 KBytes
  max/ min on nodes  :       6994.68       4300.66

    ORTHCH:  cpu time      0.2880: real time      0.2901
     LOOP+:  cpu time     13.2218: real time     13.3620


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.8117: real time      3.8425
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9767: real time      4.0089

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.6887557E-01  (-0.1924435E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9810645 magnetization 

  free energy =  -0.180969412410E+04  energy without entropy=  -0.180969412410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0882
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2897: real time      0.2919
  RMM-DIIS:  cpu time      1.4667: real time      1.4795
    ORTHCH:  cpu time      0.0691: real time      0.0696
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0060: real time      2.0270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1680405E-02  (-0.1783185E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9811219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708

  free energy =  -0.180969580451E+04  energy without entropy=  -0.180969580451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0905
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2818: real time      0.2840
  RMM-DIIS:  cpu time      1.7095: real time      1.7241
    ORTHCH:  cpu time      0.0716: real time      0.0722
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2505: real time      2.2692

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3296680E-03  (-0.3389660E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9812100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8402
  0.8402  0.8402

  free energy =  -0.180969613417E+04  energy without entropy=  -0.180969613417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.2130: real time      1.2305
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6522: real time      1.6731

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.2098003E-04  (-0.4318597E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9812100 magnetization 

  free energy =  -0.180969615515E+04  energy without entropy=  -0.180969615515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0754: real time      0.0759
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8011: real time      0.8071
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0613: real time      0.0616
    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  =     -1809.69615515 eV

  energy  without entropy=    -1809.69615515  energy(sigma->0) =    -1809.69615515
 
 d Force =-0.6710889E-01[-0.113E+00,-0.207E-01]  d Energy =-0.6687550E-01-0.233E-03
 d Force = 0.8587566E+00[ 0.652E+00, 0.107E+01]  d Ewald  = 0.8590551E+00-0.298E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.949119    0.938557
  FORCE total and by dimension   16.256281    4.397528
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.696155  see above
  kinetic energy EKIN   =        11.571747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124408 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.2557: real time      0.2991
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135926.81 KBytes
  max/ min on nodes  :       6997.01       4299.48

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.6711: real time     11.8227


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7321: real time      3.7636
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8967: real time      3.9297

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6994148E-01  (-0.2815407E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9817379 magnetization 

  free energy =  -0.180962619269E+04  energy without entropy=  -0.180962619269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0694
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2902: real time      0.2927
  RMM-DIIS:  cpu time      1.4673: real time      1.4799
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9929: real time      2.0104

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1878917E-02  (-0.1913548E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9814080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110

  free energy =  -0.180962807161E+04  energy without entropy=  -0.180962807161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7543: real time      1.7692
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2713: real time      2.2904

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.3315101E-03  (-0.3319698E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9811684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7445
  0.7445  0.7445

  free energy =  -0.180962840312E+04  energy without entropy=  -0.180962840312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2805: real time      0.2828
  RMM-DIIS:  cpu time      1.2084: real time      1.2190
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6456: real time      1.6599

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.3685828E-04  (-0.4537629E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9811684 magnetization 

  free energy =  -0.180962843998E+04  energy without entropy=  -0.180962843998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8005: real time      0.8063
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0607: real time      0.0611
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.62843998 eV

  energy  without entropy=    -1809.62843998  energy(sigma->0) =    -1809.62843998
 
 d Force =-0.6790894E-01[-0.114E+00,-0.222E-01]  d Energy =-0.6771517E-01-0.194E-03
 d Force = 0.8510740E+00[ 0.648E+00, 0.105E+01]  d Ewald  = 0.8512981E+00-0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.884505    0.947144
  FORCE total and by dimension   16.405021    4.347577
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.628440  see above
  kinetic energy EKIN   =        11.504179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124261 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.017
    WAVPRE:  cpu time      0.2569: real time      0.2992
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135914.81 KBytes
  max/ min on nodes  :       6997.00       4301.09

    ORTHCH:  cpu time      0.2895: real time      0.2916
     LOOP+:  cpu time     11.5931: real time     11.7337


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.5981: real time      3.6284
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.7623: real time      3.7941

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6604764E-01  (-0.2650209E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9811670 magnetization 

  free energy =  -0.180956235548E+04  energy without entropy=  -0.180956235548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1159: real time      0.1176
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2894: real time      0.2918
  RMM-DIIS:  cpu time      1.5218: real time      1.5346
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0948: real time      2.1128

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1812147E-02  (-0.1861143E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9810725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6900
  0.6900

  free energy =  -0.180956416763E+04  energy without entropy=  -0.180956416763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.7153: real time      1.7305
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2319: real time      2.2510

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.3782512E-03  (-0.3732340E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9809555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638  0.6638

  free energy =  -0.180956454588E+04  energy without entropy=  -0.180956454588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2809: real time      0.2831
  RMM-DIIS:  cpu time      1.1874: real time      1.1977
    ORTHCH:  cpu time      0.0718: real time      0.0722
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6271: real time      1.6409

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.3687312E-04  (-0.4454108E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9809555 magnetization 

  free energy =  -0.180956458275E+04  energy without entropy=  -0.180956458275E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8025: real time      0.8084
    FORCOR:  cpu time      0.1238: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.56458275 eV

  energy  without entropy=    -1809.56458275  energy(sigma->0) =    -1809.56458275
 
 d Force =-0.6402546E-01[-0.108E+00,-0.196E-01]  d Energy =-0.6385723E-01-0.168E-03
 d Force = 0.8404124E+00[ 0.641E+00, 0.104E+01]  d Ewald  = 0.8405833E+00-0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.045710    0.958199
  FORCE total and by dimension   16.596487    4.284880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.564583  see above
  kinetic energy EKIN   =        11.440557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124026 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.020
    WAVPRE:  cpu time      0.2562: real time      0.2946
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135908.09 KBytes
  max/ min on nodes  :       6996.05       4298.63

    ORTHCH:  cpu time      0.2833: real time      0.2855
     LOOP+:  cpu time     11.4985: real time     11.6340


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6913: real time      3.7227
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8563: real time      3.8892

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5613642E-01  (-0.2675814E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9809110 magnetization 

  free energy =  -0.180950840946E+04  energy without entropy=  -0.180950840946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0795
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3668: real time      0.3694
  RMM-DIIS:  cpu time      1.4616: real time      1.4745
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0742: real time      2.0915

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1762715E-02  (-0.1800855E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9805205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5198
  0.5198

  free energy =  -0.180951017218E+04  energy without entropy=  -0.180951017218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.7179: real time      1.7326
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2345: real time      2.2532

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.3508860E-03  (-0.3482409E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9803015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014  0.6014

  free energy =  -0.180951052306E+04  energy without entropy=  -0.180951052306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.2112: real time      1.2217
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6512: real time      1.6653

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.3338860E-04  (-0.4404204E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9803015 magnetization 

  free energy =  -0.180951055645E+04  energy without entropy=  -0.180951055645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8007: real time      0.8065
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.51055645 eV

  energy  without entropy=    -1809.51055645  energy(sigma->0) =    -1809.51055645
 
 d Force =-0.5423972E-01[-0.972E-01,-0.112E-01]  d Energy =-0.5402630E-01-0.213E-03
 d Force = 0.8305138E+00[ 0.635E+00, 0.103E+01]  d Ewald  = 0.8306584E+00-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.313410    0.970419
  FORCE total and by dimension   16.808153    4.207577
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.510556  see above
  kinetic energy EKIN   =        11.386736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123820 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.021
    WAVPRE:  cpu time      0.2953: real time      0.3385
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135910.12 KBytes
  max/ min on nodes  :       6996.02       4300.89

    ORTHCH:  cpu time      0.2910: real time      0.2934
     LOOP+:  cpu time     11.6419: real time     11.7829


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0981
    SETDIJ:  cpu time      0.0214: real time      0.0220
     EDDAV:  cpu time      3.7081: real time      3.7383
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8771: real time      3.9383

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3958103E-01  (-0.1825334E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9799035 magnetization 

  free energy =  -0.180947094203E+04  energy without entropy=  -0.180947094203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2893: real time      0.2917
  RMM-DIIS:  cpu time      1.4598: real time      1.4733
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9843: real time      2.0019

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1432676E-02  (-0.1460828E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9798515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4419
  0.4419

  free energy =  -0.180947237471E+04  energy without entropy=  -0.180947237471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0999
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.6953: real time      1.7098
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0737: real time      0.0741
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2442: real time      2.2627

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.2814991E-03  (-0.2812064E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9798277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  0.7115  0.7115

  free energy =  -0.180947265621E+04  energy without entropy=  -0.180947265621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0194
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.1488: real time      1.1593
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5867: real time      1.6016

 eigenvalue-minimisations  :  1123
 total energy-change (2. order) :-0.2470906E-04  (-0.3772395E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9798277 magnetization 

  free energy =  -0.180947268092E+04  energy without entropy=  -0.180947268092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8449: real time      0.8512
    FORCOR:  cpu time      0.1247: real time      0.1254
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1809.47268092 eV

  energy  without entropy=    -1809.47268092  energy(sigma->0) =    -1809.47268092
 
 d Force =-0.3805442E-01[-0.794E-01, 0.332E-02]  d Energy =-0.3787553E-01-0.179E-03
 d Force = 0.8222432E+00[ 0.631E+00, 0.101E+01]  d Ewald  = 0.8223876E+00-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     5.468240    0.982407
  FORCE total and by dimension   17.015793    4.119534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.472681  see above
  kinetic energy EKIN   =        11.349063
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123618 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.019
    WAVPRE:  cpu time      0.3409: real time      0.3787
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135913.91 KBytes
  max/ min on nodes  :       6997.38       4300.95

    ORTHCH:  cpu time      0.3019: real time      0.3042
     LOOP+:  cpu time     11.6222: real time     11.7960


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.5183: real time      3.5477
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.6828: real time      3.7137

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.1770698E-01  (-0.2356098E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9793125 magnetization 

  free energy =  -0.180945494923E+04  energy without entropy=  -0.180945494923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2902: real time      0.2926
  RMM-DIIS:  cpu time      1.4646: real time      1.4772
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9881: real time      2.0048

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1635922E-02  (-0.1720103E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9789469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579

  free energy =  -0.180945658515E+04  energy without entropy=  -0.180945658515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0882
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2848: real time      0.2871
  RMM-DIIS:  cpu time      1.6995: real time      1.7147
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0768: real time      0.0772
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2377: real time      2.2609

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3304929E-03  (-0.3257070E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9787575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8935
  0.8935  0.8935

  free energy =  -0.180945691564E+04  energy without entropy=  -0.180945691564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0869
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2862: real time      0.2885
  RMM-DIIS:  cpu time      1.1580: real time      1.1686
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6211: real time      1.6354

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.2603643E-04  (-0.4378314E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9787575 magnetization 

  free energy =  -0.180945694168E+04  energy without entropy=  -0.180945694168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8734: real time      0.8796
    FORCOR:  cpu time      0.1385: real time      0.1392
    FORHAR:  cpu time      0.0613: real time      0.0617
    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  =     -1809.45694168 eV

  energy  without entropy=    -1809.45694168  energy(sigma->0) =    -1809.45694168
 
 d Force =-0.1596664E-01[-0.561E-01, 0.242E-01]  d Energy =-0.1573924E-01-0.227E-03
 d Force = 0.8133513E+00[ 0.624E+00, 0.100E+01]  d Ewald  = 0.8135251E+00-0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1178: real time      0.1184


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.499034    0.992793
  FORCE total and by dimension   17.195677    4.020536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.456942  see above
  kinetic energy EKIN   =        11.333386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123555 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
    WAVPRE:  cpu time      0.2572: real time      0.3066
    FEWALD:  cpu time      0.0125: real time      0.0125

 real space projection operators:
  total allocation   :     135917.90 KBytes
  max/ min on nodes  :       7001.03       4300.38

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     11.4308: real time     11.5801


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0693
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.6362: real time      3.6661
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8042: real time      3.8358

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8195011E-02  (-0.2288645E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9768363 magnetization 

  free energy =  -0.180946511066E+04  energy without entropy=  -0.180946511066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4622: real time      1.4750
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9866: real time      2.0034

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1901920E-02  (-0.1956647E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9772807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7287
  0.7287

  free energy =  -0.180946701258E+04  energy without entropy=  -0.180946701258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2843: real time      0.2865
  RMM-DIIS:  cpu time      1.7436: real time      1.7587
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2614: real time      2.2813

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4845712E-03  (-0.4783499E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9775635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6877
  0.6877  0.6877

  free energy =  -0.180946749715E+04  energy without entropy=  -0.180946749715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.2141: real time      1.2244
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6522: real time      1.6661

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.4068721E-04  (-0.5009184E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9775635 magnetization 

  free energy =  -0.180946753783E+04  energy without entropy=  -0.180946753783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0747
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.7989: real time      0.8048
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0674: real time      0.0677
    MIXING:  cpu time      0.0020: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.46753783 eV

  energy  without entropy=    -1809.46753783  energy(sigma->0) =    -1809.46753783
 
 d Force = 0.1038762E-01[-0.290E-01, 0.498E-01]  d Energy = 0.1059615E-01-0.209E-03
 d Force = 0.7986257E+00[ 0.609E+00, 0.988E+00]  d Ewald  = 0.7988374E+00-0.212E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1165: real time      0.1175


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.403849    1.000807
  FORCE total and by dimension   17.334486    3.906547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.467538  see above
  kinetic energy EKIN   =        11.343938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123599 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.2516: real time      0.2892
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135924.62 KBytes
  max/ min on nodes  :       6999.59       4304.11

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.5133: real time     11.6519


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0686
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.6769: real time      3.7084
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.8452: real time      3.8781

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3726723E-01  (-0.2440668E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9753150 magnetization 

  free energy =  -0.180950476438E+04  energy without entropy=  -0.180950476438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2921: real time      0.2943
  RMM-DIIS:  cpu time      1.5090: real time      1.5314
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0156: real time      0.0159
    CHARGE:  cpu time      0.0894: real time      0.0899
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0644: real time      2.0912

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1591155E-02  (-0.1617668E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9755754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916

  free energy =  -0.180950635553E+04  energy without entropy=  -0.180950635553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0897
    SETDIJ:  cpu time      0.0202: real time      0.0202
    EDDIAG:  cpu time      0.4190: real time      0.4218
  RMM-DIIS:  cpu time      1.7316: real time      1.7464
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4065: real time      2.4266

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3844025E-03  (-0.3785038E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9756948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5136
  0.5136  0.5136

  free energy =  -0.180950673994E+04  energy without entropy=  -0.180950673994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2865: real time      0.2890
  RMM-DIIS:  cpu time      1.1528: real time      1.1631
    ORTHCH:  cpu time      0.0736: real time      0.0741
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5987: real time      1.6126

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.3756842E-04  (-0.4037483E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9756948 magnetization 

  free energy =  -0.180950677751E+04  energy without entropy=  -0.180950677751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8031: real time      0.8087
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.50677751 eV

  energy  without entropy=    -1809.50677751  energy(sigma->0) =    -1809.50677751
 
 d Force = 0.3901848E-01[-0.157E-03, 0.782E-01]  d Energy = 0.3923967E-01-0.221E-03
 d Force = 0.7705931E+00[ 0.578E+00, 0.963E+00]  d Ewald  = 0.7708607E+00-0.268E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: 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     5.184244    1.005455
  FORCE total and by dimension   17.414990    3.778649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.506778  see above
  kinetic energy EKIN   =        11.382967
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.123811 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.652
 mean temperature <T/S>/<1/S>  :   296.652

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
    WAVPRE:  cpu time      0.2660: real time      0.3162
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135936.16 KBytes
  max/ min on nodes  :       7000.75       4304.52

    ORTHCH:  cpu time      0.2866: real time      0.2889
     LOOP+:  cpu time     11.7117: real time     11.8701


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time      3.5701: real time      3.5996
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.7354: real time      3.7663

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.6576827E-01  (-0.2507504E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9729666 magnetization 

  free energy =  -0.180957250821E+04  energy without entropy=  -0.180957250821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2888: real time      0.2913
  RMM-DIIS:  cpu time      1.5212: real time      1.5342
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0441: real time      2.0613

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1620560E-02  (-0.1656454E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9735261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5154
  0.5154

  free energy =  -0.180957412877E+04  energy without entropy=  -0.180957412877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.7198: real time      1.7348
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2360: real time      2.2551

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3468281E-03  (-0.3435227E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9739035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5538
  0.5538  0.5538

  free energy =  -0.180957447560E+04  energy without entropy=  -0.180957447560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2806: real time      0.2828
  RMM-DIIS:  cpu time      1.1544: real time      1.1646
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5933: real time      1.6071

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.2920775E-04  (-0.4034623E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9739035 magnetization 

  free energy =  -0.180957450481E+04  energy without entropy=  -0.180957450481E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8029: real time      0.8088
    FORCOR:  cpu time      0.1237: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1809.57450481 eV

  energy  without entropy=    -1809.57450481  energy(sigma->0) =    -1809.57450481
 
 d Force = 0.6748438E-01[ 0.278E-01, 0.107E+00]  d Energy = 0.6772730E-01-0.243E-03
 d Force = 0.7207874E+00[ 0.523E+00, 0.919E+00]  d Ewald  = 0.7211070E+00-0.320E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0986


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.853279    1.006482
  FORCE total and by dimension   17.432786    3.633452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.574505  see above
  kinetic energy EKIN   =        11.450301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124204 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.996
    WAVPRE:  cpu time      0.2556: real time      0.2870
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135927.44 KBytes
  max/ min on nodes  :       7000.11       4303.06

    ORTHCH:  cpu time      0.2854: real time      0.2877
     LOOP+:  cpu time     11.3916: real time     11.5252


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.9101: real time      3.9423
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0745: real time      4.1081

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.9127734E-01  (-0.1571026E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9705833 magnetization 

  free energy =  -0.180966575293E+04  energy without entropy=  -0.180966575293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2948: real time      0.2972
  RMM-DIIS:  cpu time      1.4662: real time      1.4788
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9944: real time      2.0111

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1490250E-02  (-0.1525841E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9711962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4711
  0.4711

  free energy =  -0.180966724318E+04  energy without entropy=  -0.180966724318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2818: real time      0.2840
  RMM-DIIS:  cpu time      1.7379: real time      1.7541
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0836: real time      0.0841
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2619: real time      2.2821

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3989583E-03  (-0.3994964E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9713956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994  0.6994

  free energy =  -0.180966764214E+04  energy without entropy=  -0.180966764214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1016: real time      0.1025
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2803: real time      0.2825
  RMM-DIIS:  cpu time      1.1194: real time      1.1289
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5920: real time      1.6051

 eigenvalue-minimisations  :  1089
 total energy-change (2. order) :-0.2430777E-04  (-0.3945000E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9713956 magnetization 

  free energy =  -0.180966766645E+04  energy without entropy=  -0.180966766645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0739
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8005: real time      0.8062
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.66766645 eV

  energy  without entropy=    -1809.66766645  energy(sigma->0) =    -1809.66766645
 
 d Force = 0.9292836E-01[ 0.519E-01, 0.134E+00]  d Energy = 0.9316164E-01-0.233E-03
 d Force = 0.6409875E+00[ 0.434E+00, 0.848E+00]  d Ewald  = 0.6413527E+00-0.365E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.428913    1.004158
  FORCE total and by dimension   17.392524    3.465519
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.667666  see above
  kinetic energy EKIN   =        11.542931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.124736 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.2545: real time      0.2922
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135927.16 KBytes
  max/ min on nodes  :       7002.57       4301.39

    ORTHCH:  cpu time      0.2878: real time      0.2900
     LOOP+:  cpu time     11.7043: real time     11.8402


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.8558: real time      3.8860
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0197: real time      4.0513

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1109327E+00  (-0.2089848E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9666372 magnetization 

  free energy =  -0.180977857484E+04  energy without entropy=  -0.180977857484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2905: real time      0.2928
  RMM-DIIS:  cpu time      1.4599: real time      1.4721
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9862: real time      2.0025

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1633179E-02  (-0.1739839E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9682353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.180978020802E+04  energy without entropy=  -0.180978020802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0690
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.7230: real time      1.7378
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2390: real time      2.2598

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3833104E-03  (-0.3852311E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9691278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8728
  0.8728  0.8728

  free energy =  -0.180978059133E+04  energy without entropy=  -0.180978059133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0931
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.1708: real time      1.1814
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6308: real time      1.6487

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.1639721E-04  (-0.4622168E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9691278 magnetization 

  free energy =  -0.180978060773E+04  energy without entropy=  -0.180978060773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7971: real time      0.8030
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.78060773 eV

  energy  without entropy=    -1809.78060773  energy(sigma->0) =    -1809.78060773
 
 d Force = 0.1127126E+00[ 0.698E-01, 0.156E+00]  d Energy = 0.1129413E+00-0.229E-03
 d Force = 0.5247074E+00[ 0.307E+00, 0.742E+00]  d Ewald  = 0.5251043E+00-0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: 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     4.039478    0.998891
  FORCE total and by dimension   17.301303    3.523160
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.780608  see above
  kinetic energy EKIN   =        11.655224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.125384 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.2572: real time      0.2703
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135934.44 KBytes
  max/ min on nodes  :       7005.12       4302.52

    ORTHCH:  cpu time      0.3436: real time      0.3461
     LOOP+:  cpu time     11.7343: real time     11.8494


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6875: real time      3.7190
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8515: real time      3.8844

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1229512E+00  (-0.1926312E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9642404 magnetization 

  free energy =  -0.180990354249E+04  energy without entropy=  -0.180990354249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0699
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2899: real time      0.2922
  RMM-DIIS:  cpu time      1.4615: real time      1.4750
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9890: real time      2.0066

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1650084E-02  (-0.1701767E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9654664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7216
  0.7216

  free energy =  -0.180990519257E+04  energy without entropy=  -0.180990519257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7138: real time      1.7285
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2293: real time      2.2482

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3821467E-03  (-0.3826506E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9661105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  0.7558  0.7558

  free energy =  -0.180990557472E+04  energy without entropy=  -0.180990557472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.1721: real time      1.1827
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6257

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.2967360E-04  (-0.4252764E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9661105 magnetization 

  free energy =  -0.180990560439E+04  energy without entropy=  -0.180990560439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0877: real time      0.0882
    FORLOC:  cpu time      0.0531: real time      0.0532
    FORNL :  cpu time      0.8025: real time      0.8082
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0607: real time      0.0609
    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  =     -1809.90560439 eV

  energy  without entropy=    -1809.90560439  energy(sigma->0) =    -1809.90560439
 
 d Force = 0.1247606E+00[ 0.794E-01, 0.170E+00]  d Energy = 0.1249967E+00-0.236E-03
 d Force = 0.3678892E+00[ 0.139E+00, 0.597E+00]  d Ewald  = 0.3683116E+00-0.422E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.914848    0.991757
  FORCE total and by dimension   17.177727    3.608757
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.905604  see above
  kinetic energy EKIN   =        11.779486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.126118 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.979
    WAVPRE:  cpu time      0.2579: real time      0.2709
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135935.95 KBytes
  max/ min on nodes  :       7007.15       4302.76

    ORTHCH:  cpu time      0.2853: real time      0.2874
     LOOP+:  cpu time     11.4859: real time     11.5975


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0671
    SETDIJ:  cpu time      0.0200: real time      0.0200
     EDDAV:  cpu time      3.8284: real time      3.8646
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9927: real time      4.0305

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1257012E+00  (-0.1950370E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9609497 magnetization 

  free energy =  -0.181003127595E+04  energy without entropy=  -0.181003127595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4696: real time      1.4821
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9940: real time      2.0105

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1596222E-02  (-0.1633559E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9624838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6927
  0.6927

  free energy =  -0.181003287217E+04  energy without entropy=  -0.181003287217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2831: real time      0.2853
  RMM-DIIS:  cpu time      1.7635: real time      1.7785
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2822: real time      2.3011

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3271571E-03  (-0.3270650E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9634129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  0.6168  0.6168

  free energy =  -0.181003319933E+04  energy without entropy=  -0.181003319933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0985
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.1400: real time      1.1499
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5862: real time      1.6253

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.3185462E-04  (-0.3950529E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9634129 magnetization 

  free energy =  -0.181003323118E+04  energy without entropy=  -0.181003323118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0758: real time      0.0764
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8000: real time      0.8058
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0606: real time      0.0610
    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  =     -1810.03323118 eV

  energy  without entropy=    -1810.03323118  energy(sigma->0) =    -1810.03323118
 
 d Force = 0.1273888E+00[ 0.790E-01, 0.176E+00]  d Energy = 0.1276268E+00-0.238E-03
 d Force = 0.1697387E+00[-0.717E-01, 0.411E+00]  d Ewald  = 0.1701757E+00-0.437E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0910


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.903877    0.983623
  FORCE total and by dimension   17.036845    3.668072
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.033231  see above
  kinetic energy EKIN   =        11.906337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.126894 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.2555: real time      0.2941
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135920.80 KBytes
  max/ min on nodes  :       7009.81       4300.13

    ORTHCH:  cpu time      0.2879: real time      0.2901
     LOOP+:  cpu time     11.6400: real time     11.8059


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0191
     EDDAV:  cpu time      3.6790: real time      3.7104
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8424: real time      3.8752

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1178352E+00  (-0.2245289E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9584977 magnetization 

  free energy =  -0.181015103454E+04  energy without entropy=  -0.181015103454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2889: real time      0.2914
  RMM-DIIS:  cpu time      1.4660: real time      1.4783
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9883: real time      2.0049

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1716618E-02  (-0.1745338E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9596624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5297
  0.5297

  free energy =  -0.181015275116E+04  energy without entropy=  -0.181015275116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.7958: real time      1.8158
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3112: real time      2.3353

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.3483361E-03  (-0.3501597E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9603115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5722
  0.5722  0.5722

  free energy =  -0.181015309949E+04  energy without entropy=  -0.181015309949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2804: real time      0.2826
  RMM-DIIS:  cpu time      1.1853: real time      1.1966
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6224: real time      1.6374

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.3037167E-04  (-0.4211803E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9603115 magnetization 

  free energy =  -0.181015312987E+04  energy without entropy=  -0.181015312987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8025: real time      0.8083
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0609: real time      0.0611
    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  =     -1810.15312987 eV

  energy  without entropy=    -1810.15312987  energy(sigma->0) =    -1810.15312987
 
 d Force = 0.1195471E+00[ 0.680E-01, 0.171E+00]  d Energy = 0.1198987E+00-0.352E-03
 d Force =-0.6712679E-01[-0.320E+00, 0.186E+00]  d Ewald  =-0.6668006E-01-0.447E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.938582    0.975584
  FORCE total and by dimension   16.897618    3.696252
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.153130  see above
  kinetic energy EKIN   =        12.025351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.127779 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.974
    WAVPRE:  cpu time      0.2565: real time      0.2955
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135923.38 KBytes
  max/ min on nodes  :       7009.10       4299.86

    ORTHCH:  cpu time      0.2875: real time      0.2896
     LOOP+:  cpu time     11.5504: real time     11.7162


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8491: real time      3.8813
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0129: real time      4.0466

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.9875150E-01  (-0.2180871E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9543642 magnetization 

  free energy =  -0.181025185100E+04  energy without entropy=  -0.181025185100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2888: real time      0.2911
  RMM-DIIS:  cpu time      1.4776: real time      1.4902
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9991: real time      2.0158

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2064705E-02  (-0.2109719E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9564417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4695
  0.4695

  free energy =  -0.181025391570E+04  energy without entropy=  -0.181025391570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.7344: real time      1.7492
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2519: real time      2.2708

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5205385E-03  (-0.5222305E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9577531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792  0.6792

  free energy =  -0.181025443624E+04  energy without entropy=  -0.181025443624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.2486: real time      1.2596
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6866: real time      1.7013

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2741574E-04  (-0.5095424E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9577531 magnetization 

  free energy =  -0.181025446366E+04  energy without entropy=  -0.181025446366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8054: real time      0.8116
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.25446366 eV

  energy  without entropy=    -1810.25446366  energy(sigma->0) =    -1810.25446366
 
 d Force = 0.1008823E+00[ 0.460E-01, 0.156E+00]  d Energy = 0.1013338E+00-0.452E-03
 d Force =-0.3365874E+00[-0.600E+00,-0.730E-01]  d Ewald  =-0.3361249E+00-0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     3.951690    0.969097
  FORCE total and by dimension   16.785249    3.699293
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.254464  see above
  kinetic energy EKIN   =        12.125749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.128715 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.974
    WAVPRE:  cpu time      0.2542: real time      0.2990
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135917.83 KBytes
  max/ min on nodes  :       7011.14       4298.92

    ORTHCH:  cpu time      0.2899: real time      0.2921
     LOOP+:  cpu time     11.8107: real time     11.9545


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      4.1029: real time      4.1371
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2664: real time      4.3021

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.6960644E-01  (-0.2749292E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9520919 magnetization 

  free energy =  -0.181032404269E+04  energy without entropy=  -0.181032404269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.4669: real time      1.4794
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9922: real time      2.0087

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019916E-02  (-0.2102762E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9538707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5750
  0.5750

  free energy =  -0.181032606260E+04  energy without entropy=  -0.181032606260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2843: real time      0.2865
  RMM-DIIS:  cpu time      1.7290: real time      1.7431
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2477: real time      2.2658

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4593624E-03  (-0.4617361E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9547683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  0.7964  0.7964

  free energy =  -0.181032652196E+04  energy without entropy=  -0.181032652196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0684
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2831: real time      0.2853
  RMM-DIIS:  cpu time      1.2268: real time      1.2374
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6687: real time      1.6828

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2507165E-04  (-0.5275800E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9547683 magnetization 

  free energy =  -0.181032654704E+04  energy without entropy=  -0.181032654704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8032: real time      0.8089
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.32654704 eV

  energy  without entropy=    -1810.32654704  energy(sigma->0) =    -1810.32654704
 
 d Force = 0.7157330E-01[ 0.133E-01, 0.130E+00]  d Energy = 0.7208338E-01-0.510E-03
 d Force =-0.6296471E+00[-0.901E+00,-0.358E+00]  d Ewald  =-0.6291669E+00-0.480E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.943164    0.965865
  FORCE total and by dimension   16.729280    3.678217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.326547  see above
  kinetic energy EKIN   =        12.196940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.129607 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.976
    WAVPRE:  cpu time      0.2622: real time      0.2743
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135914.59 KBytes
  max/ min on nodes  :       7013.54       4297.59

    ORTHCH:  cpu time      0.2877: real time      0.2898
     LOOP+:  cpu time     11.9924: real time     12.1069


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0193
     EDDAV:  cpu time      3.8026: real time      3.8340
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9673: real time      4.0002

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3054008E-01  (-0.2609986E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9499836 magnetization 

  free energy =  -0.181035706204E+04  energy without entropy=  -0.181035706204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0881
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4698: real time      1.4824
    ORTHCH:  cpu time      0.0685: real time      0.0690
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0138: real time      2.0305

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2000731E-02  (-0.2052360E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9517954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.181035906278E+04  energy without entropy=  -0.181035906278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.7064: real time      1.7214
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2205: real time      2.2395

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.3993938E-03  (-0.4037446E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9527256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727  0.6727

  free energy =  -0.181035946217E+04  energy without entropy=  -0.181035946217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.2090: real time      1.2195
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6470: real time      1.6622

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.3193096E-04  (-0.4714120E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9527256 magnetization 

  free energy =  -0.181035949410E+04  energy without entropy=  -0.181035949410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0476
    FORNL :  cpu time      0.8267: real time      0.8335
    FORCOR:  cpu time      0.1545: real time      0.1553
    FORHAR:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0082: real time      0.0083
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.35949410 eV

  energy  without entropy=    -1810.35949410  energy(sigma->0) =    -1810.35949410
 
 d Force = 0.3239943E-01[-0.293E-01, 0.941E-01]  d Energy = 0.3294706E-01-0.548E-03
 d Force =-0.9344714E+00[-0.121E+01,-0.657E+00]  d Ewald  =-0.9339765E+00-0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     4.165408    0.967744
  FORCE total and by dimension   16.761814    3.902486
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.359494  see above
  kinetic energy EKIN   =        12.229114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.130380 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.2577: real time      0.2706
    FEWALD:  cpu time      0.0105: real time      0.0107

 real space projection operators:
  total allocation   :     135918.53 KBytes
  max/ min on nodes  :       7014.25       4298.09

    ORTHCH:  cpu time      0.2846: real time      0.2870
     LOOP+:  cpu time     11.7244: real time     11.8377


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7306: real time      3.7613
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8945: real time      3.9266

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1704204E-01  (-0.2236923E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9491096 magnetization 

  free energy =  -0.181034242013E+04  energy without entropy=  -0.181034242013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2859: real time      0.2882
  RMM-DIIS:  cpu time      1.4626: real time      1.4748
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9821: real time      1.9983

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2085730E-02  (-0.2110669E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9500769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6052
  0.6052

  free energy =  -0.181034450586E+04  energy without entropy=  -0.181034450586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.7554: real time      1.7704
    ORTHCH:  cpu time      0.1286: real time      0.1292
       DOS:  cpu time      0.0124: real time      0.0125
    CHARGE:  cpu time      0.1140: real time      0.1147
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3786: real time      2.3979

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4427806E-03  (-0.4480764E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9505283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5852
  0.5852  0.5852

  free energy =  -0.181034494864E+04  energy without entropy=  -0.181034494864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2804: real time      0.2827
  RMM-DIIS:  cpu time      1.1936: real time      1.2040
    ORTHCH:  cpu time      0.0729: real time      0.0733
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6344: real time      1.6483

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.4056968E-04  (-0.4768842E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9505283 magnetization 

  free energy =  -0.181034498921E+04  energy without entropy=  -0.181034498921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8042: real time      0.8101
    FORCOR:  cpu time      0.1252: real time      0.1258
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.34498921 eV

  energy  without entropy=    -1810.34498921  energy(sigma->0) =    -1810.34498921
 
 d Force =-0.1515194E-01[-0.800E-01, 0.497E-01]  d Energy =-0.1450489E-01-0.647E-03
 d Force =-0.1236890E+01[-0.152E+01,-0.958E+00]  d Ewald  =-0.1236380E+01-0.510E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: 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     4.988809    0.977020
  FORCE total and by dimension   16.922480    4.735569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.344989  see above
  kinetic energy EKIN   =        12.213961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131028 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   308.224
 mean temperature <T/S>/<1/S>  :   308.224

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.2658: real time      0.2855
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135913.78 KBytes
  max/ min on nodes  :       7015.13       4295.73

    ORTHCH:  cpu time      0.2875: real time      0.2901
     LOOP+:  cpu time     11.7260: real time     11.8438


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6794: real time      3.7097
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0739: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8420: real time      3.8739

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7013381E-01  (-0.2686681E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9468004 magnetization 

  free energy =  -0.181027481483E+04  energy without entropy=  -0.181027481483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2901: real time      0.2923
  RMM-DIIS:  cpu time      1.4651: real time      1.4774
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9890: real time      2.0052

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2229227E-02  (-0.2281562E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9485076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5902
  0.5902

  free energy =  -0.181027704405E+04  energy without entropy=  -0.181027704405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2898: real time      0.2922
  RMM-DIIS:  cpu time      1.7468: real time      1.7638
    ORTHCH:  cpu time      0.0733: real time      0.0737
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2726: real time      2.2937

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.4055825E-03  (-0.4080605E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9494300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036  0.7036

  free energy =  -0.181027744964E+04  energy without entropy=  -0.181027744964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2873: real time      0.2896
  RMM-DIIS:  cpu time      1.2196: real time      1.2307
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6639: real time      1.6785

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.3765559E-04  (-0.5151540E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9494300 magnetization 

  free energy =  -0.181027748729E+04  energy without entropy=  -0.181027748729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8026: real time      0.8086
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.27748729 eV

  energy  without entropy=    -1810.27748729  energy(sigma->0) =    -1810.27748729
 
 d Force =-0.6822158E-01[-0.135E+00,-0.969E-03]  d Energy =-0.6750192E-01-0.720E-03
 d Force =-0.1520494E+01[-0.180E+01,-0.124E+01]  d Ewald  =-0.1519988E+01-0.506E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.924860    0.995633
  FORCE total and by dimension   17.244876    5.664064
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.277487  see above
  kinetic energy EKIN   =        12.146035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131452 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2569: real time      0.3013
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135918.23 KBytes
  max/ min on nodes  :       7017.00       4294.67

    ORTHCH:  cpu time      0.2855: real time      0.2876
     LOOP+:  cpu time     11.5518: real time     11.6947


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.9131: real time      3.9470
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0784: real time      4.1137

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1245744E+00  (-0.2176366E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9474805 magnetization 

  free energy =  -0.181015287523E+04  energy without entropy=  -0.181015287523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2896: real time      0.2918
  RMM-DIIS:  cpu time      1.5482: real time      1.5608
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0730: real time      2.0897

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2251007E-02  (-0.2303761E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9482505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5843
  0.5843

  free energy =  -0.181015512624E+04  energy without entropy=  -0.181015512624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.7294: real time      1.7443
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2456: real time      2.2647

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4265814E-03  (-0.4313728E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9485512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6974
  0.6974  0.6974

  free energy =  -0.181015555282E+04  energy without entropy=  -0.181015555282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.1990: real time      1.2094
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6403: real time      1.6543

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.3668899E-04  (-0.4868664E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9485512 magnetization 

  free energy =  -0.181015558951E+04  energy without entropy=  -0.181015558951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0839: real time      0.0844
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8019: real time      0.8076
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.15558951 eV

  energy  without entropy=    -1810.15558951  energy(sigma->0) =    -1810.15558951
 
 d Force =-0.1226342E+00[-0.191E+00,-0.540E-01]  d Energy =-0.1218978E+00-0.736E-03
 d Force =-0.1767312E+01[-0.204E+01,-0.150E+01]  d Ewald  =-0.1766836E+01-0.476E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.966989    1.025523
  FORCE total and by dimension   17.762577    6.684375
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.155590  see above
  kinetic energy EKIN   =        12.024071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131518 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2567: real time      0.3041
    FEWALD:  cpu time      0.0110: real time      0.0110

 real space projection operators:
  total allocation   :     135912.99 KBytes
  max/ min on nodes  :       7018.88       4291.65

    ORTHCH:  cpu time      0.2868: real time      0.2890
     LOOP+:  cpu time     11.8319: real time     11.9788


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      4.0029: real time      4.0386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0759
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.1663: real time      4.2037

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1747391E+00  (-0.2684774E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9482481 magnetization 

  free energy =  -0.180998081376E+04  energy without entropy=  -0.180998081376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0973: real time      0.0982
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2958: real time      0.2982
  RMM-DIIS:  cpu time      1.4598: real time      1.4722
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0206: real time      2.0374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2385954E-02  (-0.2430709E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9486030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  0.5660

  free energy =  -0.180998319972E+04  energy without entropy=  -0.180998319972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.6973: real time      1.7120
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2128: real time      2.2316

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.4179153E-03  (-0.4258950E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9487135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506  0.6506

  free energy =  -0.180998361763E+04  energy without entropy=  -0.180998361763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.2434: real time      1.2543
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6842: real time      1.6986

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.4132574E-04  (-0.5361725E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9487135 magnetization 

  free energy =  -0.180998365896E+04  energy without entropy=  -0.180998365896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.8023: real time      0.8084
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.98365896 eV

  energy  without entropy=    -1809.98365896  energy(sigma->0) =    -1809.98365896
 
 d Force =-0.1726423E+00[-0.241E+00,-0.104E+00]  d Energy =-0.1719305E+00-0.712E-03
 d Force =-0.1958535E+01[-0.222E+01,-0.170E+01]  d Ewald  =-0.1958131E+01-0.404E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: 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     8.083739    1.066877
  FORCE total and by dimension   18.478857    7.767528
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.983659  see above
  kinetic energy EKIN   =        11.852523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131136 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.015
    WAVPRE:  cpu time      0.2545: real time      0.2927
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135912.34 KBytes
  max/ min on nodes  :       7020.82       4292.05

    ORTHCH:  cpu time      0.2847: real time      0.2870
     LOOP+:  cpu time     11.8638: real time     12.0174


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0660
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9945: real time      4.0292
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0763: real time      0.0769
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.1579: real time      4.1942

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2133041E+00  (-0.2507982E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9503675 magnetization 

  free energy =  -0.180977031348E+04  energy without entropy=  -0.180977031348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0878
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.4640: real time      1.4764
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0119: real time      2.0285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2224836E-02  (-0.2261677E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9497167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5260
  0.5260

  free energy =  -0.180977253832E+04  energy without entropy=  -0.180977253832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0869
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.6928: real time      1.7075
    ORTHCH:  cpu time      0.0729: real time      0.0734
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2317: real time      2.2507

 eigenvalue-minimisations  :  1741
 total energy-change (2. order) :-0.3704958E-03  (-0.3862477E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9492457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7164
  0.7164  0.7164

  free energy =  -0.180977290882E+04  energy without entropy=  -0.180977290882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.2443: real time      1.2552
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6829: real time      1.6974

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.3451229E-04  (-0.5060783E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9492457 magnetization 

  free energy =  -0.180977294333E+04  energy without entropy=  -0.180977294333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8022: real time      0.8079
    FORCOR:  cpu time      0.1236: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.77294333 eV

  energy  without entropy=    -1809.77294333  energy(sigma->0) =    -1809.77294333
 
 d Force =-0.2113439E+00[-0.277E+00,-0.145E+00]  d Energy =-0.2107156E+00-0.628E-03
 d Force =-0.2076480E+01[-0.232E+01,-0.183E+01]  d Ewald  =-0.2076180E+01-0.299E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1085


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.223858    1.117834
  FORCE total and by dimension   19.361460    8.866204
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.772943  see above
  kinetic energy EKIN   =        11.642688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.130255 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.026
    WAVPRE:  cpu time      0.2688: real time      0.3020
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135924.21 KBytes
  max/ min on nodes  :       7022.43       4291.43

    ORTHCH:  cpu time      0.2876: real time      0.2897
     LOOP+:  cpu time     11.8911: real time     12.0341


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7967: real time      3.8280
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9602: real time      3.9931

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2332789E+00  (-0.2576053E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9517084 magnetization 

  free energy =  -0.180953962992E+04  energy without entropy=  -0.180953962992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0698
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3017: real time      0.3042
  RMM-DIIS:  cpu time      1.4652: real time      1.4776
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0043: real time      2.0208

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2218150E-02  (-0.2314507E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9510114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468

  free energy =  -0.180954184807E+04  energy without entropy=  -0.180954184807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7288: real time      1.7436
    ORTHCH:  cpu time      0.0932: real time      0.0937
       DOS:  cpu time      0.0104: real time      0.0105
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2771: real time      2.2960

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.3902609E-03  (-0.4041647E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9505590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8950
  0.8950  0.8950

  free energy =  -0.180954223833E+04  energy without entropy=  -0.180954223833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0423: real time      0.0425
    EDDIAG:  cpu time      0.4222: real time      0.4257
  RMM-DIIS:  cpu time      1.2915: real time      1.3024
    ORTHCH:  cpu time      0.6379: real time      1.3429
       DOS:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.4624: real time      3.1827

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3112017E-04  (-0.5549895E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9505590 magnetization 

  free energy =  -0.180954226945E+04  energy without entropy=  -0.180954226945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0861: real time      0.0866
    FORLOC:  cpu time      0.0518: real time      0.0521
    FORNL :  cpu time      0.8021: real time      0.8092
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.54226945 eV

  energy  without entropy=    -1809.54226945  energy(sigma->0) =    -1809.54226945
 
 d Force =-0.2311389E+00[-0.293E+00,-0.170E+00]  d Energy =-0.2306739E+00-0.465E-03
 d Force =-0.2107080E+01[-0.234E+01,-0.188E+01]  d Ewald  =-0.2106898E+01-0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.308891    1.173455
  FORCE total and by dimension   20.324842    9.906859
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.542269  see above
  kinetic energy EKIN   =        11.413355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.128915 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.025 BETA=-1.033
    WAVPRE:  cpu time      0.2618: real time      0.2743
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135911.82 KBytes
  max/ min on nodes  :       7023.38       4289.07

    ORTHCH:  cpu time      0.2860: real time      0.2884
     LOOP+:  cpu time     12.5488: real time     13.3669


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6691: real time      3.7006
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8329: real time      3.8660

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2285728E+00  (-0.2249903E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9532346 magnetization 

  free energy =  -0.180931366555E+04  energy without entropy=  -0.180931366555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2960: real time      0.2983
  RMM-DIIS:  cpu time      1.4624: real time      1.4754
    ORTHCH:  cpu time      0.1164: real time      0.1192
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0756: real time      0.0784
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0419: real time      2.0636

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2409854E-02  (-0.2528297E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9521760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  0.7467

  free energy =  -0.180931607540E+04  energy without entropy=  -0.180931607540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2969: real time      0.3003
  RMM-DIIS:  cpu time      1.8427: real time      1.8581
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3743: real time      2.3949

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.5268942E-03  (-0.5358659E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9515787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  0.7975  0.7975

  free energy =  -0.180931660230E+04  energy without entropy=  -0.180931660230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2844: real time      0.2868
  RMM-DIIS:  cpu time      1.2969: real time      1.3084
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7383: real time      1.7534

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3918605E-04  (-0.5853085E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9515787 magnetization 

  free energy =  -0.180931664149E+04  energy without entropy=  -0.180931664149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8023: real time      0.8081
    FORCOR:  cpu time      0.1240: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.31664149 eV

  energy  without entropy=    -1809.31664149  energy(sigma->0) =    -1809.31664149
 
 d Force =-0.2259201E+00[-0.281E+00,-0.170E+00]  d Energy =-0.2256280E+00-0.292E-03
 d Force =-0.2043678E+01[-0.226E+01,-0.183E+01]  d Ewald  =-0.2043596E+01-0.821E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.224904    1.226527
  FORCE total and by dimension   21.244076   10.783130
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.316641  see above
  kinetic energy EKIN   =        11.189300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.127341 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.034
    WAVPRE:  cpu time      0.2571: real time      0.2957
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135914.98 KBytes
  max/ min on nodes  :       7023.49       4289.07

    ORTHCH:  cpu time      0.2881: real time      0.2905
     LOOP+:  cpu time     11.7758: real time     11.9198


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7482: real time      3.7819
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0771: real time      0.0776
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9165: real time      3.9517

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1959526E+00  (-0.3141762E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9539995 magnetization 

  free energy =  -0.180912064971E+04  energy without entropy=  -0.180912064971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.3770: real time      0.3796
  RMM-DIIS:  cpu time      1.4766: real time      1.4896
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0867: real time      2.1041

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2177693E-02  (-0.2216875E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9533273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398

  free energy =  -0.180912282740E+04  energy without entropy=  -0.180912282740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.7024: real time      1.7173
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2200: real time      2.2389

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.4250599E-03  (-0.4305545E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9528259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552  0.6552

  free energy =  -0.180912325246E+04  energy without entropy=  -0.180912325246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0656
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      1.2934: real time      1.3050
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7309: real time      1.7460

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.4527297E-04  (-0.5556791E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9528259 magnetization 

  free energy =  -0.180912329774E+04  energy without entropy=  -0.180912329774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8041: real time      0.8102
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.12329774 eV

  energy  without entropy=    -1809.12329774  energy(sigma->0) =    -1809.12329774
 
 d Force =-0.1935089E+00[-0.243E+00,-0.144E+00]  d Energy =-0.1933437E+00-0.165E-03
 d Force =-0.1890299E+01[-0.209E+01,-0.169E+01]  d Ewald  =-0.1890279E+01-0.202E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: 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    11.868938    1.268757
  FORCE total and by dimension   21.975522   11.398723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.123298  see above
  kinetic energy EKIN   =        10.997383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.125915 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.029
    WAVPRE:  cpu time      0.2548: real time      0.2970
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135920.12 KBytes
  max/ min on nodes  :       7025.62       4287.49

    ORTHCH:  cpu time      0.2864: real time      0.2887
     LOOP+:  cpu time     11.7421: real time     11.8865


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.9892: real time      4.0251
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0762: real time      0.0766
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.1543: real time      4.1918

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1389108E+00  (-0.2392452E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9549718 magnetization 

  free energy =  -0.180898434162E+04  energy without entropy=  -0.180898434162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1022
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2927: real time      0.2951
  RMM-DIIS:  cpu time      1.4643: real time      1.4774
    ORTHCH:  cpu time      0.0695: real time      0.0700
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0254: real time      2.0427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711146E-02  (-0.1762579E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9540635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5326
  0.5326

  free energy =  -0.180898605276E+04  energy without entropy=  -0.180898605276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2854: real time      0.2877
  RMM-DIIS:  cpu time      1.7169: real time      1.7319
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2363: real time      2.2556

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.3586989E-03  (-0.3639174E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9534836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7362
  0.7362  0.7362

  free energy =  -0.180898641146E+04  energy without entropy=  -0.180898641146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.2041: real time      1.2154
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6426: real time      1.6575

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2456298E-04  (-0.4311527E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9534836 magnetization 

  free energy =  -0.180898643603E+04  energy without entropy=  -0.180898643603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0759: real time      0.0763
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8020: real time      0.8077
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1808.98643603 eV

  energy  without entropy=    -1808.98643603  energy(sigma->0) =    -1808.98643603
 
 d Force =-0.1370522E+00[-0.181E+00,-0.929E-01]  d Energy =-0.1368617E+00-0.191E-03
 d Force =-0.1663495E+01[-0.185E+01,-0.148E+01]  d Ewald  =-0.1663478E+01-0.172E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.1069


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.147117    1.292657
  FORCE total and by dimension   22.389481   11.665880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.986436  see above
  kinetic energy EKIN   =        10.861314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.125122 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.2528: real time      0.2859
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135923.73 KBytes
  max/ min on nodes  :       7028.58       4287.10

    ORTHCH:  cpu time      0.3368: real time      0.3395
     LOOP+:  cpu time     11.8918: real time     12.0431


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0704
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.8016: real time      3.8326
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.9694: real time      4.0018

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6753802E-01  (-0.1774314E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9555551 magnetization 

  free energy =  -0.180891887344E+04  energy without entropy=  -0.180891887344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0871
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2892: real time      0.2914
  RMM-DIIS:  cpu time      1.4610: real time      1.4734
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0030: real time      2.0196

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1555574E-02  (-0.1644215E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9544412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.180892042901E+04  energy without entropy=  -0.180892042901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0878
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2848: real time      0.2871
  RMM-DIIS:  cpu time      1.7334: real time      1.7490
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2725: real time      2.2923

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4356377E-03  (-0.4398560E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9538007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8342
  0.8342  0.8342

  free energy =  -0.180892086465E+04  energy without entropy=  -0.180892086465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.1853: real time      1.1966
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6251: real time      1.6400

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.2180114E-04  (-0.4330490E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9538007 magnetization 

  free energy =  -0.180892088645E+04  energy without entropy=  -0.180892088645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8336: real time      0.8396
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0601: real time      0.0603
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.92088645 eV

  energy  without entropy=    -1808.92088645  energy(sigma->0) =    -1808.92088645
 
 d Force =-0.6569412E-01[-0.108E+00,-0.236E-01]  d Energy =-0.6554957E-01-0.145E-03
 d Force =-0.1390795E+01[-0.158E+01,-0.121E+01]  d Ewald  =-0.1390734E+01-0.603E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.1059


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.010974    1.294618
  FORCE total and by dimension   22.423444   11.539827
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.920886  see above
  kinetic energy EKIN   =        10.795791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.125095 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.2563: real time      0.2912
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135918.60 KBytes
  max/ min on nodes  :       7029.64       4285.44

    ORTHCH:  cpu time      0.2866: real time      0.2888
     LOOP+:  cpu time     11.6877: real time     11.8331


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0693
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7963: real time      3.8284
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9627: real time      3.9963

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6020370E-02  (-0.2059142E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9541704 magnetization 

  free energy =  -0.180892688502E+04  energy without entropy=  -0.180892688502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4696: real time      1.4826
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9944: real time      2.0116

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1464819E-02  (-0.1516755E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9537070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6404
  0.6404

  free energy =  -0.180892834984E+04  energy without entropy=  -0.180892834984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0186: real time      0.0186
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.7787: real time      1.7939
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2967: real time      2.3159

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3999966E-03  (-0.4021636E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9534579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319  0.7319

  free energy =  -0.180892874984E+04  energy without entropy=  -0.180892874984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2829: real time      0.2855
  RMM-DIIS:  cpu time      1.1699: real time      1.1805
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6112: real time      1.6256

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.2545334E-04  (-0.3998247E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9534579 magnetization 

  free energy =  -0.180892877529E+04  energy without entropy=  -0.180892877529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8029: real time      0.8087
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1808.92877529 eV

  energy  without entropy=    -1808.92877529  energy(sigma->0) =    -1808.92877529
 
 d Force = 0.7694823E-02[-0.358E-01, 0.512E-01]  d Energy = 0.7888837E-02-0.194E-03
 d Force =-0.1105444E+01[-0.130E+01,-0.915E+00]  d Ewald  =-0.1105334E+01-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0948


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.465703    1.275233
  FORCE total and by dimension   22.087691   11.025122
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.928775  see above
  kinetic energy EKIN   =        10.802857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.125918 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   294.252
 mean temperature <T/S>/<1/S>  :   294.252

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.2703: real time      0.3154
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135907.02 KBytes
  max/ min on nodes  :       7030.74       4284.35

    ORTHCH:  cpu time      0.2848: real time      0.2870
     LOOP+:  cpu time     11.6655: real time     11.8095


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7274: real time      3.7579
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8943: real time      3.9263

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6911918E-01  (-0.2370661E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9523902 magnetization 

  free energy =  -0.180899786902E+04  energy without entropy=  -0.180899786902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0877
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2865: real time      0.2889
  RMM-DIIS:  cpu time      1.4717: real time      1.4846
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0129: real time      2.0299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1325593E-02  (-0.1369286E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9526912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6702
  0.6702

  free energy =  -0.180899919461E+04  energy without entropy=  -0.180899919461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3314: real time      0.3466
  RMM-DIIS:  cpu time      1.7969: real time      1.8126
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3612: real time      2.3937

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3106222E-03  (-0.3101598E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9528582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7407
  0.7407  0.7407

  free energy =  -0.180899950523E+04  energy without entropy=  -0.180899950523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.1739: real time      1.1850
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6256

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.2555039E-04  (-0.3517199E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9528582 magnetization 

  free energy =  -0.180899953078E+04  energy without entropy=  -0.180899953078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0739
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8047: real time      0.8109
    FORCOR:  cpu time      0.1235: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1808.99953078 eV

  energy  without entropy=    -1808.99953078  energy(sigma->0) =    -1808.99953078
 
 d Force = 0.7053846E-01[ 0.229E-01, 0.118E+00]  d Energy = 0.7075549E-01-0.217E-03
 d Force =-0.8388672E+00[-0.104E+01,-0.637E+00]  d Ewald  =-0.8387421E+00-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0990


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.577760    1.239928
  FORCE total and by dimension   21.476188   10.184938
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.999531  see above
  kinetic energy EKIN   =        10.872191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.127340 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.2541: real time      0.2874
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135913.12 KBytes
  max/ min on nodes  :       7031.98       4284.67

    ORTHCH:  cpu time      0.2842: real time      0.2864
     LOOP+:  cpu time     11.6602: real time     11.8121


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time      3.7104: real time      3.7438
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8748: real time      3.9097

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1127476E+00  (-0.1585505E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9509412 magnetization 

  free energy =  -0.180911225288E+04  energy without entropy=  -0.180911225288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2886: real time      0.2909
  RMM-DIIS:  cpu time      1.5077: real time      1.5209
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0317: real time      2.0489

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1243562E-02  (-0.1313766E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9515162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  0.7004

  free energy =  -0.180911349644E+04  energy without entropy=  -0.180911349644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.7243: real time      1.7398
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2384: real time      2.2580

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3129061E-03  (-0.3164768E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9518801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142  0.7142

  free energy =  -0.180911380935E+04  energy without entropy=  -0.180911380935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0196: real time      0.0196
    EDDIAG:  cpu time      0.2836: real time      0.2869
  RMM-DIIS:  cpu time      1.1286: real time      1.1386
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5698: real time      1.5844

 eigenvalue-minimisations  :  1084
 total energy-change (2. order) :-0.2213611E-04  (-0.3354604E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9518801 magnetization 

  free energy =  -0.180911383148E+04  energy without entropy=  -0.180911383148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8031: real time      0.8089
    FORCOR:  cpu time      0.1250: real time      0.1256
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.11383148 eV

  energy  without entropy=    -1809.11383148  energy(sigma->0) =    -1809.11383148
 
 d Force = 0.1142213E+00[ 0.612E-01, 0.167E+00]  d Energy = 0.1143007E+00-0.794E-04
 d Force =-0.6137240E+00[-0.832E+00,-0.395E+00]  d Ewald  =-0.6136356E+00-0.884E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.1004


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.445713    1.196479
  FORCE total and by dimension   20.723628    9.111880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.113831  see above
  kinetic energy EKIN   =        10.984955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.128876 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.972
    WAVPRE:  cpu time      0.2552: real time      0.2888
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135910.19 KBytes
  max/ min on nodes  :       7036.96       4286.15

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     11.5010: real time     11.6437


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0656
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time      3.9488: real time      3.9811
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1107: real time      4.1445

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1336733E+00  (-0.2070915E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9491968 magnetization 

  free energy =  -0.180924748261E+04  energy without entropy=  -0.180924748261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4645: real time      1.4773
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9895: real time      2.0064

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1662107E-02  (-0.1705367E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9503825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5804
  0.5804

  free energy =  -0.180924914471E+04  energy without entropy=  -0.180924914471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0891
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.7285: real time      1.7436
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2664: real time      2.2856

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4024497E-03  (-0.4115073E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9510970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6165
  0.6165  0.6165

  free energy =  -0.180924954716E+04  energy without entropy=  -0.180924954716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.2210: real time      1.2318
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6604: real time      1.6748

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2910145E-04  (-0.4285296E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9510970 magnetization 

  free energy =  -0.180924957627E+04  energy without entropy=  -0.180924957627E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8050: real time      0.8112
    FORCOR:  cpu time      0.1260: real time      0.1266
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.24957627 eV

  energy  without entropy=    -1809.24957627  energy(sigma->0) =    -1809.24957627
 
 d Force = 0.1356741E+00[ 0.775E-01, 0.194E+00]  d Energy = 0.1357448E+00-0.707E-04
 d Force =-0.4402514E+00[-0.675E+00,-0.205E+00]  d Ewald  =-0.4402479E+00-0.352E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.187143    1.153181
  FORCE total and by dimension   19.973672    7.915979
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.249576  see above
  kinetic energy EKIN   =        11.119230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.130347 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.970
    WAVPRE:  cpu time      0.2562: real time      0.2982
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135920.60 KBytes
  max/ min on nodes  :       7036.51       4289.69

    ORTHCH:  cpu time      0.2844: real time      0.2866
     LOOP+:  cpu time     11.8146: real time     11.9560


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8432: real time      3.8757
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0049: real time      4.0388

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1349233E+00  (-0.2014266E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9483800 magnetization 

  free energy =  -0.180938447043E+04  energy without entropy=  -0.180938447043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0708
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2914: real time      0.2938
  RMM-DIIS:  cpu time      1.4681: real time      1.4806
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9927: real time      2.0129

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1673470E-02  (-0.1714224E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9494315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4962
  0.4962

  free energy =  -0.180938614390E+04  energy without entropy=  -0.180938614390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0831
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.7402: real time      1.7552
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2717: real time      2.2909

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4084686E-03  (-0.4156054E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9501333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905  0.6905

  free energy =  -0.180938655237E+04  energy without entropy=  -0.180938655237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0900
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.1774: real time      1.1879
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6392: real time      1.6533

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2615403E-04  (-0.4286651E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9501333 magnetization 

  free energy =  -0.180938657852E+04  energy without entropy=  -0.180938657852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0738
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8036: real time      0.8093
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.38657852 eV

  energy  without entropy=    -1809.38657852  energy(sigma->0) =    -1809.38657852
 
 d Force = 0.1370317E+00[ 0.751E-01, 0.199E+00]  d Energy = 0.1370023E+00 0.294E-04
 d Force =-0.3163004E+00[-0.566E+00,-0.669E-01]  d Ewald  =-0.3164105E+00 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.910180    1.116433
  FORCE total and by dimension   19.337187    6.698855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.386579  see above
  kinetic energy EKIN   =        11.255124
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131454 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.972
    WAVPRE:  cpu time      0.2761: real time      0.3190
    FEWALD:  cpu time      0.0099: real time      0.0101

 real space projection operators:
  total allocation   :     135928.30 KBytes
  max/ min on nodes  :       7037.32       4289.74

    ORTHCH:  cpu time      0.3199: real time      0.3221
     LOOP+:  cpu time     11.7676: real time     11.9121


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6977: real time      3.7281
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8612: real time      3.8932

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1215487E+00  (-0.2410781E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9472588 magnetization 

  free energy =  -0.180950810107E+04  energy without entropy=  -0.180950810107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0805
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.4706: real time      1.4833
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0096: real time      2.0273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1657681E-02  (-0.1755609E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9487260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5945
  0.5945

  free energy =  -0.180950975876E+04  energy without entropy=  -0.180950975876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.7144: real time      1.7301
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2327: real time      2.2525

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.3332565E-03  (-0.3412162E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9495328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9106
  0.9106  0.9106

  free energy =  -0.180951009201E+04  energy without entropy=  -0.180951009201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.4375: real time      0.4401
  RMM-DIIS:  cpu time      1.2306: real time      1.2415
    ORTHCH:  cpu time      0.0717: real time      0.0721
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8260: real time      1.8407

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2000328E-04  (-0.4692837E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9495328 magnetization 

  free energy =  -0.180951011202E+04  energy without entropy=  -0.180951011202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8051: real time      0.8111
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1809.51011202 eV

  energy  without entropy=    -1809.51011202  energy(sigma->0) =    -1809.51011202
 
 d Force = 0.1236810E+00[ 0.599E-01, 0.187E+00]  d Energy = 0.1235335E+00 0.148E-03
 d Force =-0.2306850E+00[-0.491E+00, 0.292E-01]  d Ewald  =-0.2309099E+00 0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.705728    1.090169
  FORCE total and by dimension   18.882282    5.544655
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.510112  see above
  kinetic energy EKIN   =        11.378029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.132083 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.977
    WAVPRE:  cpu time      0.2550: real time      0.2949
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135923.48 KBytes
  max/ min on nodes  :       7037.98       4288.70

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.7147: real time     11.8532


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0690
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6202: real time      3.6504
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.7861: real time      3.8179

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.9993553E-01  (-0.1782002E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9472929 magnetization 

  free energy =  -0.180961002754E+04  energy without entropy=  -0.180961002754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0690
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2937: real time      0.2960
  RMM-DIIS:  cpu time      1.4621: real time      1.4749
    ORTHCH:  cpu time      0.0726: real time      0.0730
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9928: real time      2.0105

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1484850E-02  (-0.1574266E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9486067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.180961151239E+04  energy without entropy=  -0.180961151239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1047: real time      0.1055
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.7538: real time      1.7693
    ORTHCH:  cpu time      0.0767: real time      0.0772
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3174: real time      2.3370

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.3200613E-03  (-0.3262176E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9492191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8948
  0.8948  0.8948

  free energy =  -0.180961183245E+04  energy without entropy=  -0.180961183245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2882: real time      0.2904
  RMM-DIIS:  cpu time      1.1674: real time      1.1774
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6129: real time      1.6265

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2476577E-04  (-0.3995526E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9492191 magnetization 

  free energy =  -0.180961185722E+04  energy without entropy=  -0.180961185722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8031: real time      0.8089
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.61185722 eV

  energy  without entropy=    -1809.61185722  energy(sigma->0) =    -1809.61185722
 
 d Force = 0.1019818E+00[ 0.379E-01, 0.166E+00]  d Energy = 0.1017452E+00 0.237E-03
 d Force =-0.1671109E+00[-0.433E+00, 0.986E-01]  d Ewald  =-0.1674395E+00 0.329E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.906399    1.075047
  FORCE total and by dimension   18.620359    4.500182
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.611857  see above
  kinetic energy EKIN   =        11.479600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.132258 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.983
    WAVPRE:  cpu time      0.2589: real time      0.2979
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135923.47 KBytes
  max/ min on nodes  :       7039.77       4291.38

    ORTHCH:  cpu time      0.2879: real time      0.2900
     LOOP+:  cpu time     11.4985: real time     11.6353


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0692
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7957: real time      3.8270
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0750: real time      0.0763
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9617: real time      3.9953

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7542990E-01  (-0.2495289E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9475239 magnetization 

  free energy =  -0.180968726234E+04  energy without entropy=  -0.180968726234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2912: real time      0.2935
  RMM-DIIS:  cpu time      1.4596: real time      1.4722
    ORTHCH:  cpu time      0.0980: real time      0.0986
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0147: real time      2.0313

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1801061E-02  (-0.1845111E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9485858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015

  free energy =  -0.180968906341E+04  energy without entropy=  -0.180968906341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0195: real time      0.0197
    EDDIAG:  cpu time      0.2864: real time      0.2887
  RMM-DIIS:  cpu time      1.7232: real time      1.7378
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2438: real time      2.2626

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4112585E-03  (-0.4145731E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9491614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714  0.6714

  free energy =  -0.180968947466E+04  energy without entropy=  -0.180968947466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2844: real time      0.2866
  RMM-DIIS:  cpu time      1.1851: real time      1.1958
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6276: real time      1.6418

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.3560165E-04  (-0.4337367E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9491614 magnetization 

  free energy =  -0.180968951027E+04  energy without entropy=  -0.180968951027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8101: real time      0.8160
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.68951027 eV

  energy  without entropy=    -1809.68951027  energy(sigma->0) =    -1809.68951027
 
 d Force = 0.7781313E-01[ 0.149E-01, 0.141E+00]  d Energy = 0.7765305E-01 0.160E-03
 d Force =-0.1081480E+00[-0.375E+00, 0.159E+00]  d Ewald  =-0.1085770E+00 0.429E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.859602    1.069733
  FORCE total and by dimension   18.528322    3.969059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.689510  see above
  kinetic energy EKIN   =        11.557316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.132194 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.2550: real time      0.2948
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135919.60 KBytes
  max/ min on nodes  :       7039.51       4292.18

    ORTHCH:  cpu time      0.2848: real time      0.2871
     LOOP+:  cpu time     11.6381: real time     11.7762


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.9013: real time      3.9331
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0658: real time      4.0991

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5408975E-01  (-0.2696931E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9477881 magnetization 

  free energy =  -0.180974356442E+04  energy without entropy=  -0.180974356442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2926: real time      0.2949
  RMM-DIIS:  cpu time      1.4632: real time      1.4757
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9906: real time      2.0073

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1770664E-02  (-0.1799789E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9486198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  0.5657

  free energy =  -0.180974533508E+04  energy without entropy=  -0.180974533508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.7208: real time      1.7355
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2386: real time      2.2574

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3792332E-03  (-0.3801601E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9490978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5901
  0.5901  0.5901

  free energy =  -0.180974571431E+04  energy without entropy=  -0.180974571431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1017
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2848: real time      0.2871
  RMM-DIIS:  cpu time      1.1888: real time      1.1994
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6659: real time      1.6802

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.3608813E-04  (-0.4234926E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9490978 magnetization 

  free energy =  -0.180974575040E+04  energy without entropy=  -0.180974575040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8032: real time      0.8090
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.74575040 eV

  energy  without entropy=    -1809.74575040  energy(sigma->0) =    -1809.74575040
 
 d Force = 0.5634661E-01[-0.423E-02, 0.117E+00]  d Energy = 0.5624014E-01 0.106E-03
 d Force =-0.3842022E-01[-0.303E+00, 0.226E+00]  d Ewald  =-0.3890399E-01 0.484E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.751139    1.072403
  FORCE total and by dimension   18.574558    4.395409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.745750  see above
  kinetic energy EKIN   =        11.613813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131938 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2573: real time      0.2949
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135911.35 KBytes
  max/ min on nodes  :       7040.89       4293.28

    ORTHCH:  cpu time      0.2901: real time      0.2922
     LOOP+:  cpu time     11.7520: real time     11.8867


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.8977: real time      3.9285
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0632: real time      4.0955

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3904920E-01  (-0.2686110E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9475934 magnetization 

  free energy =  -0.180978476351E+04  energy without entropy=  -0.180978476351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2911: real time      0.2933
  RMM-DIIS:  cpu time      1.4697: real time      1.4825
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9945: real time      2.0111

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1648470E-02  (-0.1687942E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9485020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4635
  0.4635

  free energy =  -0.180978641198E+04  energy without entropy=  -0.180978641198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0716
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2838: real time      0.2860
  RMM-DIIS:  cpu time      1.7118: real time      1.7266
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2300: real time      2.2530

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3420843E-03  (-0.3452556E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9490401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666  0.6666

  free energy =  -0.180978675407E+04  energy without entropy=  -0.180978675407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0901
    SETDIJ:  cpu time      0.0199: real time      0.0199
    EDDIAG:  cpu time      0.2853: real time      0.2876
  RMM-DIIS:  cpu time      1.2014: real time      1.2117
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.6691: real time      1.6830

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.2745487E-04  (-0.4086659E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9490401 magnetization 

  free energy =  -0.180978678152E+04  energy without entropy=  -0.180978678152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8047: real time      0.8107
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.78678152 eV

  energy  without entropy=    -1809.78678152  energy(sigma->0) =    -1809.78678152
 
 d Force = 0.4117111E-01[-0.167E-01, 0.990E-01]  d Energy = 0.4103112E-01 0.140E-03
 d Force = 0.5344431E-01[-0.205E+00, 0.312E+00]  d Ewald  = 0.5291025E-01 0.534E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.000741    1.080127
  FORCE total and by dimension   18.708347    4.777118
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.786782  see above
  kinetic energy EKIN   =        11.655296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131485 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2539: real time      0.3117
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135906.48 KBytes
  max/ min on nodes  :       7039.73       4294.62

    ORTHCH:  cpu time      0.2903: real time      0.2925
     LOOP+:  cpu time     11.7670: real time     11.9250


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7435: real time      3.7744
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9084: real time      3.9408

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3239437E-01  (-0.2248180E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9478171 magnetization 

  free energy =  -0.180981914844E+04  energy without entropy=  -0.180981914844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2951: real time      0.2974
  RMM-DIIS:  cpu time      1.4774: real time      1.4899
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0079: real time      2.0245

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1530816E-02  (-0.1584450E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9484502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5618
  0.5618

  free energy =  -0.180982067926E+04  energy without entropy=  -0.180982067926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.7196: real time      1.7346
    ORTHCH:  cpu time      0.0723: real time      0.0727
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2382: real time      2.2593

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3574532E-03  (-0.3607547E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9487277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8334
  0.8334  0.8334

  free energy =  -0.180982103671E+04  energy without entropy=  -0.180982103671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.2374: real time      1.2479
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6781: real time      1.6921

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.2792563E-04  (-0.4048326E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9487277 magnetization 

  free energy =  -0.180982106463E+04  energy without entropy=  -0.180982106463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8020: real time      0.8076
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.82106463 eV

  energy  without entropy=    -1809.82106463  energy(sigma->0) =    -1809.82106463
 
 d Force = 0.3432140E-01[-0.204E-01, 0.891E-01]  d Energy = 0.3428311E-01 0.383E-04
 d Force = 0.1737720E+00[-0.780E-01, 0.426E+00]  d Ewald  = 0.1732252E+00 0.547E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.325358    1.090082
  FORCE total and by dimension   18.880771    5.093731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.821065  see above
  kinetic energy EKIN   =        11.690004
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131061 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   293.942
 mean temperature <T/S>/<1/S>  :   293.942

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2686: real time      0.3179
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135905.55 KBytes
  max/ min on nodes  :       7038.59       4297.49

    ORTHCH:  cpu time      0.2887: real time      0.2908
     LOOP+:  cpu time     11.6341: real time     11.7825


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      4.0104: real time      4.0429
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1762: real time      4.2102

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3409282E-01  (-0.2789670E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9473594 magnetization 

  free energy =  -0.180985512953E+04  energy without entropy=  -0.180985512953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2872: real time      0.2894
  RMM-DIIS:  cpu time      1.4733: real time      1.4857
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9960: real time      2.0123

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1831214E-02  (-0.1905747E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9478373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  0.7328

  free energy =  -0.180985696074E+04  energy without entropy=  -0.180985696074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0687
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2858: real time      0.2882
  RMM-DIIS:  cpu time      1.7539: real time      1.7720
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0197: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time      2.2916: real time      2.3155

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4515129E-03  (-0.4517384E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9481382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8284
  0.8284  0.8284

  free energy =  -0.180985741226E+04  energy without entropy=  -0.180985741226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0960: real time      0.0967
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2815: real time      0.2836
  RMM-DIIS:  cpu time      1.2476: real time      1.2583
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7151: real time      1.7293

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3484644E-04  (-0.4809182E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9481382 magnetization 

  free energy =  -0.180985744710E+04  energy without entropy=  -0.180985744710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0740
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8003: real time      0.8064
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1809.85744710 eV

  energy  without entropy=    -1809.85744710  energy(sigma->0) =    -1809.85744710
 
 d Force = 0.3646887E-01[-0.155E-01, 0.884E-01]  d Energy = 0.3638247E-01 0.864E-04
 d Force = 0.3229310E+00[ 0.779E-01, 0.568E+00]  d Ewald  = 0.3224012E+00 0.530E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.557686    1.099878
  FORCE total and by dimension   19.050445    5.321535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.857447  see above
  kinetic energy EKIN   =        11.726852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.130595 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2551: real time      0.2667
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135907.72 KBytes
  max/ min on nodes  :       7039.21       4295.62

    ORTHCH:  cpu time      0.2884: real time      0.2906
     LOOP+:  cpu time     11.9621: real time     12.0768


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7227: real time      3.7532
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.8871: real time      3.9192

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4466940E-01  (-0.3533415E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9465636 magnetization 

  free energy =  -0.180990208166E+04  energy without entropy=  -0.180990208166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0690
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3547: real time      0.3577
  RMM-DIIS:  cpu time      1.4646: real time      1.4784
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0560: real time      2.0745

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1827535E-02  (-0.1869121E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9467742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7383
  0.7383

  free energy =  -0.180990390919E+04  energy without entropy=  -0.180990390919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.7955: real time      1.8108
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3114: real time      2.3307

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3961723E-03  (-0.3910594E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9469190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435  0.6435

  free energy =  -0.180990430536E+04  energy without entropy=  -0.180990430536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.2099: real time      1.2205
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6499: real time      1.6641

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4249368E-04  (-0.4568632E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9469190 magnetization 

  free energy =  -0.180990434786E+04  energy without entropy=  -0.180990434786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0754: real time      0.0758
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8032: real time      0.8088
    FORCOR:  cpu time      0.1345: real time      0.1352
    FORHAR:  cpu time      0.0600: real time      0.0602
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.90434786 eV

  energy  without entropy=    -1809.90434786  energy(sigma->0) =    -1809.90434786
 
 d Force = 0.4693137E-01[-0.254E-02, 0.964E-01]  d Energy = 0.4690075E-01 0.306E-04
 d Force = 0.4954258E+00[ 0.256E+00, 0.735E+00]  d Ewald  = 0.4949435E+00 0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     5.681634    1.107334
  FORCE total and by dimension   19.179595    5.444159
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.904348  see above
  kinetic energy EKIN   =        11.774078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.130270 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2574: real time      0.2985
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135919.40 KBytes
  max/ min on nodes  :       7039.24       4297.23

    ORTHCH:  cpu time      0.2872: real time      0.2893
     LOOP+:  cpu time     11.7021: real time     11.8416


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0680
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.9139: real time      3.9540
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0770: real time      0.0774
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0795: real time      4.1211

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6160765E-01  (-0.2443967E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9446023 magnetization 

  free energy =  -0.180996591301E+04  energy without entropy=  -0.180996591301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2926: real time      0.2951
  RMM-DIIS:  cpu time      1.4746: real time      1.4872
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0009: real time      2.0177

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1669625E-02  (-0.1699192E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9450287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5367
  0.5367

  free energy =  -0.180996758263E+04  energy without entropy=  -0.180996758263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.7107: real time      1.7254
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2261: real time      2.2447

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3523896E-03  (-0.3498325E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9452690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4265
  0.4265  0.4265

  free energy =  -0.180996793502E+04  energy without entropy=  -0.180996793502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2846: real time      0.2868
  RMM-DIIS:  cpu time      1.1794: real time      1.1898
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6211: real time      1.6351

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.3937534E-04  (-0.4173656E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9452690 magnetization 

  free energy =  -0.180996797440E+04  energy without entropy=  -0.180996797440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7994: real time      0.8053
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.96797440 eV

  energy  without entropy=    -1809.96797440  energy(sigma->0) =    -1809.96797440
 
 d Force = 0.6358719E-01[ 0.155E-01, 0.112E+00]  d Energy = 0.6362654E-01-0.394E-04
 d Force = 0.6806889E+00[ 0.443E+00, 0.918E+00]  d Ewald  = 0.6802947E+00 0.394E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.685448    1.110933
  FORCE total and by dimension   19.241917    5.449880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.967974  see above
  kinetic energy EKIN   =        11.837819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.130156 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2542: real time      0.2930
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135913.92 KBytes
  max/ min on nodes  :       7041.62       4298.52

    ORTHCH:  cpu time      0.2881: real time      0.2903
     LOOP+:  cpu time     11.7479: real time     11.8924


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8532: real time      3.8874
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0158: real time      4.0515

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8149418E-01  (-0.1990534E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9423598 magnetization 

  free energy =  -0.181004942920E+04  energy without entropy=  -0.181004942920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2910: real time      0.2935
  RMM-DIIS:  cpu time      1.4648: real time      1.4772
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9894: real time      2.0060

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1650610E-02  (-0.1676349E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9427731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2527
  0.2527

  free energy =  -0.181005107981E+04  energy without entropy=  -0.181005107981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.7388: real time      1.7536
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2557: real time      2.2746

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4156821E-03  (-0.4130693E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9429614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3376
  0.3376  0.3376

  free energy =  -0.181005149550E+04  energy without entropy=  -0.181005149550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0726
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2797: real time      0.2820
  RMM-DIIS:  cpu time      1.1569: real time      1.1669
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5948: real time      1.6128

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.3451180E-04  (-0.3905899E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9429614 magnetization 

  free energy =  -0.181005153001E+04  energy without entropy=  -0.181005153001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8037: real time      0.8093
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.05153001 eV

  energy  without entropy=    -1810.05153001  energy(sigma->0) =    -1810.05153001
 
 d Force = 0.8333403E-01[ 0.357E-01, 0.131E+00]  d Energy = 0.8355561E-01-0.222E-03
 d Force = 0.8642994E+00[ 0.625E+00, 0.110E+01]  d Ewald  = 0.8640055E+00 0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.572751    1.109793
  FORCE total and by dimension   19.222177    5.339842
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.051530  see above
  kinetic energy EKIN   =        11.921134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.130396 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2554: real time      0.2711
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135921.27 KBytes
  max/ min on nodes  :       7042.29       4297.98

    ORTHCH:  cpu time      0.2880: real time      0.2903
     LOOP+:  cpu time     11.6670: real time     11.7871


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.9130: real time      3.9439
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0768: real time      4.1092

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1014105E+00  (-0.2463752E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9395996 magnetization 

  free energy =  -0.181015290596E+04  energy without entropy=  -0.181015290596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1101
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2873: real time      0.2896
  RMM-DIIS:  cpu time      1.4752: real time      1.4877
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0403: real time      2.0567

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1569137E-02  (-0.1620111E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9400174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2375
  0.2375

  free energy =  -0.181015447509E+04  energy without entropy=  -0.181015447509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2825: real time      0.2847
  RMM-DIIS:  cpu time      1.7141: real time      1.7287
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2308: real time      2.2494

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3292218E-03  (-0.3283453E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9402632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632  0.6632

  free energy =  -0.181015480431E+04  energy without entropy=  -0.181015480431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0688
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2843: real time      0.2866
  RMM-DIIS:  cpu time      1.2335: real time      1.2442
    ORTHCH:  cpu time      0.0874: real time      0.0879
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6927: real time      1.7083

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.2462383E-04  (-0.4339989E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9402632 magnetization 

  free energy =  -0.181015482894E+04  energy without entropy=  -0.181015482894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8227: real time      0.8284
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.15482894 eV

  energy  without entropy=    -1810.15482894  energy(sigma->0) =    -1810.15482894
 
 d Force = 0.1030189E+00[ 0.550E-01, 0.151E+00]  d Energy = 0.1032989E+00-0.280E-03
 d Force = 0.1029963E+01[ 0.786E+00, 0.127E+01]  d Ewald  = 0.1029781E+01 0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.351186    1.104165
  FORCE total and by dimension   19.124692    5.119869
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.154829  see above
  kinetic energy EKIN   =        12.023964
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.130865 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2576: real time      0.2702
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135919.76 KBytes
  max/ min on nodes  :       7042.77       4297.59

    ORTHCH:  cpu time      0.2874: real time      0.2896
     LOOP+:  cpu time     11.8473: real time     11.9574


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7149: real time      3.7467
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8787: real time      3.9120

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1179575E+00  (-0.2247094E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9360835 magnetization 

  free energy =  -0.181027276181E+04  energy without entropy=  -0.181027276181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0685
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2881: real time      0.2904
  RMM-DIIS:  cpu time      1.4660: real time      1.4786
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9898: real time      2.0064

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1496934E-02  (-0.1720347E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9365103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795

  free energy =  -0.181027425874E+04  energy without entropy=  -0.181027425874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.7185: real time      1.7337
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2329: real time      2.2520

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3408438E-03  (-0.3509271E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9368995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1014
  1.1014  1.1014

  free energy =  -0.181027459958E+04  energy without entropy=  -0.181027459958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0698
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3114: real time      0.3139
  RMM-DIIS:  cpu time      1.3884: real time      1.3998
    ORTHCH:  cpu time      0.0795: real time      0.0800
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8671: real time      1.8852

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2275896E-04  (-0.5278669E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9368995 magnetization 

  free energy =  -0.181027462234E+04  energy without entropy=  -0.181027462234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8036: real time      0.8092
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.27462234 eV

  energy  without entropy=    -1810.27462234  energy(sigma->0) =    -1810.27462234
 
 d Force = 0.1195603E+00[ 0.703E-01, 0.169E+00]  d Energy = 0.1197934E+00-0.233E-03
 d Force = 0.1161647E+01[ 0.909E+00, 0.141E+01]  d Ewald  = 0.1161571E+01 0.765E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.038578    1.094890
  FORCE total and by dimension   18.964058    4.804289
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.274622  see above
  kinetic energy EKIN   =        12.143205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131417 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2571: real time      0.2729
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135915.75 KBytes
  max/ min on nodes  :       7040.77       4298.54

    ORTHCH:  cpu time      0.2858: real time      0.2880
     LOOP+:  cpu time     11.7824: real time     11.8992


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.6134: real time      3.6437
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.7784: real time      3.8103

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1280093E+00  (-0.2209181E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9320044 magnetization 

  free energy =  -0.181040260887E+04  energy without entropy=  -0.181040260887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0693
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2889: real time      0.2913
  RMM-DIIS:  cpu time      1.5167: real time      1.5307
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0407: real time      2.0588

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1929461E-02  (-0.2100439E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9328922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9759
  0.9759

  free energy =  -0.181040453833E+04  energy without entropy=  -0.181040453833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7876: real time      1.8029
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3033: real time      2.3226

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5052154E-03  (-0.5005489E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9334492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9825
  0.9825  0.9825

  free energy =  -0.181040504355E+04  energy without entropy=  -0.181040504355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0687
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.2332: real time      1.2447
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6729: real time      1.6887

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.4142532E-04  (-0.5470692E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9334492 magnetization 

  free energy =  -0.181040508497E+04  energy without entropy=  -0.181040508497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.8019: real time      0.8079
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.40508497 eV

  energy  without entropy=    -1810.40508497  energy(sigma->0) =    -1810.40508497
 
 d Force = 0.1303161E+00[ 0.791E-01, 0.182E+00]  d Energy = 0.1304626E+00-0.147E-03
 d Force = 0.1246116E+01[ 0.982E+00, 0.151E+01]  d Ewald  = 0.1246124E+01-0.832E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.661040    1.083402
  FORCE total and by dimension   18.765066    4.414192
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.405085  see above
  kinetic energy EKIN   =        12.273134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.131951 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2554: real time      0.3007
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135913.40 KBytes
  max/ min on nodes  :       7040.27       4296.70

    ORTHCH:  cpu time      0.2976: real time      0.3000
     LOOP+:  cpu time     11.5907: real time     11.7360


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6713: real time      3.7032
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.8369: real time      3.8703

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1317425E+00  (-0.3183578E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9291233 magnetization 

  free energy =  -0.181053678606E+04  energy without entropy=  -0.181053678606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.4619: real time      0.5050
  RMM-DIIS:  cpu time      1.4930: real time      1.5058
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1910: real time      2.2488

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1951843E-02  (-0.2006337E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9295511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  0.7937

  free energy =  -0.181053873791E+04  energy without entropy=  -0.181053873791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0663
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.7154: real time      1.7305
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2305: real time      2.2497

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4165243E-03  (-0.4107542E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9296445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  0.6302  0.6302

  free energy =  -0.181053915443E+04  energy without entropy=  -0.181053915443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.2393: real time      1.2502
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6770: real time      1.6916

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.4736420E-04  (-0.4981720E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9296445 magnetization 

  free energy =  -0.181053920179E+04  energy without entropy=  -0.181053920179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8023: real time      0.8083
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.53920179 eV

  energy  without entropy=    -1810.53920179  energy(sigma->0) =    -1810.53920179
 
 d Force = 0.1339253E+00[ 0.806E-01, 0.187E+00]  d Energy = 0.1341168E+00-0.191E-03
 d Force = 0.1274383E+01[ 0.997E+00, 0.155E+01]  d Ewald  = 0.1274456E+01-0.734E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: 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     4.685105    1.071280
  FORCE total and by dimension   18.555115    4.560843
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.539202  see above
  kinetic energy EKIN   =        12.406661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.132541 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2551: real time      0.2933
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135919.38 KBytes
  max/ min on nodes  :       7039.15       4295.97

    ORTHCH:  cpu time      0.2867: real time      0.2888
     LOOP+:  cpu time     11.7210: real time     11.8993


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.7665: real time      3.8080
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0965: real time      0.0971
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9534: real time      3.9965

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1280872E+00  (-0.2753180E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9254064 magnetization 

  free energy =  -0.181066724160E+04  energy without entropy=  -0.181066724160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0943
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.4605: real time      1.4731
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0141: real time      2.0311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924758E-02  (-0.1987856E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9258332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5198
  0.5198

  free energy =  -0.181066916636E+04  energy without entropy=  -0.181066916636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2845: real time      0.2869
  RMM-DIIS:  cpu time      1.7373: real time      1.7528
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2550: real time      2.2746

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4429890E-03  (-0.4444288E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9260354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  0.7214  0.7214

  free energy =  -0.181066960935E+04  energy without entropy=  -0.181066960935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.2229: real time      1.2343
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6614: real time      1.6764

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2855740E-04  (-0.4904317E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9260354 magnetization 

  free energy =  -0.181066963791E+04  energy without entropy=  -0.181066963791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0470: real time      0.0472
    FORNL :  cpu time      0.8046: real time      0.8104
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.66963791 eV

  energy  without entropy=    -1810.66963791  energy(sigma->0) =    -1810.66963791
 
 d Force = 0.1301982E+00[ 0.748E-01, 0.186E+00]  d Energy = 0.1304361E+00-0.238E-03
 d Force = 0.1242321E+01[ 0.952E+00, 0.153E+01]  d Ewald  = 0.1242429E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.843593    1.059561
  FORCE total and by dimension   18.352128    4.737142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.669638  see above
  kinetic energy EKIN   =        12.536500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.133138 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2594: real time      0.2799
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135916.94 KBytes
  max/ min on nodes  :       7038.04       4295.83

    ORTHCH:  cpu time      0.2848: real time      0.2870
     LOOP+:  cpu time     11.6819: real time     11.8143


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8856: real time      3.9176
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.0511: real time      4.0846

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1177484E+00  (-0.2882122E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9210991 magnetization 

  free energy =  -0.181078735772E+04  energy without entropy=  -0.181078735772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0896
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2887: real time      0.2911
  RMM-DIIS:  cpu time      1.4649: real time      1.4772
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0104: real time      2.0269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909474E-02  (-0.2024283E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9218380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5514
  0.5514

  free energy =  -0.181078926719E+04  energy without entropy=  -0.181078926719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0975: real time      0.0984
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2843: real time      0.2865
  RMM-DIIS:  cpu time      1.7258: real time      1.7405
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2741: real time      2.2928

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4436338E-03  (-0.4436724E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9222155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9586
  0.9586  0.9586

  free energy =  -0.181078971083E+04  energy without entropy=  -0.181078971083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2845: real time      0.2869
  RMM-DIIS:  cpu time      1.2783: real time      1.2893
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7190: real time      1.7338

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.3071031E-04  (-0.5621836E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9222155 magnetization 

  free energy =  -0.181078974154E+04  energy without entropy=  -0.181078974154E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8873: real time      0.8934
    FORCOR:  cpu time      0.1229: real time      0.1235
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.78974154 eV

  energy  without entropy=    -1810.78974154  energy(sigma->0) =    -1810.78974154
 
 d Force = 0.1197545E+00[ 0.626E-01, 0.177E+00]  d Energy = 0.1201036E+00-0.349E-03
 d Force = 0.1151051E+01[ 0.848E+00, 0.145E+01]  d Ewald  = 0.1151184E+01-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: 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     4.957310    1.049215
  FORCE total and by dimension   18.172942    4.863374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.789742  see above
  kinetic energy EKIN   =        12.655972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.133770 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   313.849
 mean temperature <T/S>/<1/S>  :   313.849

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2662: real time      0.2844
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135913.15 KBytes
  max/ min on nodes  :       7036.12       4296.12

    ORTHCH:  cpu time      0.4137: real time      0.4163
     LOOP+:  cpu time     12.0764: real time     12.1941


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      4.6857: real time      4.7204
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.8523: real time      4.8882

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1019492E+00  (-0.2304780E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9176232 magnetization 

  free energy =  -0.181089166007E+04  energy without entropy=  -0.181089166007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2889: real time      0.2913
  RMM-DIIS:  cpu time      1.4686: real time      1.4816
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9906: real time      2.0076

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1797511E-02  (-0.1967835E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9184804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7147
  0.7147

  free energy =  -0.181089345758E+04  energy without entropy=  -0.181089345758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.7506: real time      1.7686
    ORTHCH:  cpu time      0.0886: real time      0.0892
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2889: real time      2.3111

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4323981E-03  (-0.4328266E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9189499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8909
  0.8909  0.8909

  free energy =  -0.181089388997E+04  energy without entropy=  -0.181089388997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.1074
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.3308: real time      1.3421
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7904: real time      1.8239

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2269827E-04  (-0.5213991E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9189499 magnetization 

  free energy =  -0.181089391267E+04  energy without entropy=  -0.181089391267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8002: real time      0.8060
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0609: real time      0.0611
    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  =     -1810.89391267 eV

  energy  without entropy=    -1810.89391267  energy(sigma->0) =    -1810.89391267
 
 d Force = 0.1038910E+00[ 0.453E-01, 0.162E+00]  d Energy = 0.1041711E+00-0.280E-03
 d Force = 0.1006402E+01[ 0.693E+00, 0.132E+01]  d Ewald  = 0.1006532E+01-0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: 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     5.009555    1.040511
  FORCE total and by dimension   18.022184    4.925448
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.893913  see above
  kinetic energy EKIN   =        12.759672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.134240 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2586: real time      0.2711
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135918.92 KBytes
  max/ min on nodes  :       7035.63       4297.02

    ORTHCH:  cpu time      0.2874: real time      0.2895
     LOOP+:  cpu time     12.7323: real time     12.8693


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6341: real time      3.6645
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1176: real time      0.1182
    MIXING:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      3.8450: real time      3.8770

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8221173E-01  (-0.2492758E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9162396 magnetization 

  free energy =  -0.181097610170E+04  energy without entropy=  -0.181097610170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2911: real time      0.2936
  RMM-DIIS:  cpu time      1.5090: real time      1.5216
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0368: real time      2.0535

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1832779E-02  (-0.1874811E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9160366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7189
  0.7189

  free energy =  -0.181097793448E+04  energy without entropy=  -0.181097793448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7636: real time      1.7786
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2790: real time      2.2981

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3955604E-03  (-0.3939733E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9158355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031  0.7031

  free energy =  -0.181097833004E+04  energy without entropy=  -0.181097833004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2804: real time      0.2827
  RMM-DIIS:  cpu time      1.2396: real time      1.2500
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6776: real time      1.6914

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4091041E-04  (-0.4726202E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9158355 magnetization 

  free energy =  -0.181097837095E+04  energy without entropy=  -0.181097837095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.8026: real time      0.8082
    FORCOR:  cpu time      0.1244: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.97837095 eV

  energy  without entropy=    -1810.97837095  energy(sigma->0) =    -1810.97837095
 
 d Force = 0.8408947E-01[ 0.245E-01, 0.144E+00]  d Energy = 0.8445828E-01-0.369E-03
 d Force = 0.8177329E+00[ 0.497E+00, 0.114E+01]  d Ewald  = 0.8178607E+00-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1035: real time      0.1042


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.989271    1.033438
  FORCE total and by dimension   17.899668    4.914429
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.978371  see above
  kinetic energy EKIN   =        12.843671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.134699 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2572: real time      0.3092
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135907.59 KBytes
  max/ min on nodes  :       7034.23       4296.96

    ORTHCH:  cpu time      0.2875: real time      0.2896
     LOOP+:  cpu time     11.6380: real time     11.7867


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0421: real time      0.0423
     EDDAV:  cpu time      6.3816: real time      6.4212
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      6.5708: real time      6.6119

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6023950E-01  (-0.2231420E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9133223 magnetization 

  free energy =  -0.181103856954E+04  energy without entropy=  -0.181103856954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2927: real time      0.2950
  RMM-DIIS:  cpu time      1.4640: real time      1.4765
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9910: real time      2.0076

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1690101E-02  (-0.1747931E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9134484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.181104025964E+04  energy without entropy=  -0.181104025964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.7300: real time      1.7449
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2477: real time      2.2665

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3792139E-03  (-0.3769711E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9134588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6457
  0.6457  0.6457

  free energy =  -0.181104063886E+04  energy without entropy=  -0.181104063886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.1968: real time      1.2075
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6368: real time      1.6510

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.3443605E-04  (-0.4143213E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9134588 magnetization 

  free energy =  -0.181104067329E+04  energy without entropy=  -0.181104067329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0759: real time      0.0764
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8057: real time      0.8116
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.04067329 eV

  energy  without entropy=    -1811.04067329  energy(sigma->0) =    -1811.04067329
 
 d Force = 0.6191231E-01[ 0.169E-02, 0.122E+00]  d Energy = 0.6230234E-01-0.390E-03
 d Force = 0.5969428E+00[ 0.272E+00, 0.922E+00]  d Ewald  = 0.5970590E+00-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0933


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.885555    1.027941
  FORCE total and by dimension   17.804466    4.820859
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.040673  see above
  kinetic energy EKIN   =        12.905585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135089 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2631: real time      0.3003
    FEWALD:  cpu time      0.0164: real time      0.0165

 real space projection operators:
  total allocation   :     135909.05 KBytes
  max/ min on nodes  :       7032.95       4298.62

    ORTHCH:  cpu time      0.4019: real time      0.4052
     LOOP+:  cpu time     14.3685: real time     14.5125


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1051: real time      0.1061
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time      3.9534: real time      4.0113
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1604: real time      4.2200

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3680474E-01  (-0.2441402E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9113894 magnetization 

  free energy =  -0.181107744360E+04  energy without entropy=  -0.181107744360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0951: real time      0.0959
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2916: real time      0.2939
  RMM-DIIS:  cpu time      1.4749: real time      1.4874
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0280: real time      2.0446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1801074E-02  (-0.1844737E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9110663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5652
  0.5652

  free energy =  -0.181107924467E+04  energy without entropy=  -0.181107924467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.7172: real time      1.7319
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2340: real time      2.2532

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3745379E-03  (-0.3709995E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9108321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644  0.6644

  free energy =  -0.181107961921E+04  energy without entropy=  -0.181107961921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.1007
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2845: real time      0.2870
  RMM-DIIS:  cpu time      1.2012: real time      1.2119
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6428: real time      1.6908

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.3533152E-04  (-0.4485514E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9108321 magnetization 

  free energy =  -0.181107965454E+04  energy without entropy=  -0.181107965454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8301: real time      0.8358
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1811.07965454 eV

  energy  without entropy=    -1811.07965454  energy(sigma->0) =    -1811.07965454
 
 d Force = 0.3851876E-01[-0.223E-01, 0.993E-01]  d Energy = 0.3898125E-01-0.462E-03
 d Force = 0.3575223E+00[ 0.313E-01, 0.684E+00]  d Ewald  = 0.3576213E+00-0.990E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0947


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.691773    1.023830
  FORCE total and by dimension   17.733249    4.637475
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.079655  see above
  kinetic energy EKIN   =        12.944193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135462 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2620: real time      0.2780
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135902.81 KBytes
  max/ min on nodes  :       7031.18       4298.75

    ORTHCH:  cpu time      0.2852: real time      0.2875
     LOOP+:  cpu time     11.8844: real time     12.0587


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7115: real time      3.7449
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8746: real time      3.9095

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1332134E-01  (-0.2472297E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9090465 magnetization 

  free energy =  -0.181109294055E+04  energy without entropy=  -0.181109294055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0888
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.4737: real time      1.4863
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0200: real time      2.0368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1832594E-02  (-0.1886722E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9092318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5830
  0.5830

  free energy =  -0.181109477314E+04  energy without entropy=  -0.181109477314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0696
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.8145: real time      1.8311
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3325: real time      2.3532

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4015690E-03  (-0.3921463E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9092703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  0.7714  0.7714

  free energy =  -0.181109517471E+04  energy without entropy=  -0.181109517471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0683
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.2079: real time      1.2186
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6481: real time      1.6631

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.3693950E-04  (-0.4758350E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9092703 magnetization 

  free energy =  -0.181109521165E+04  energy without entropy=  -0.181109521165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8041: real time      0.8102
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0603
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.09521165 eV

  energy  without entropy=    -1811.09521165  energy(sigma->0) =    -1811.09521165
 
 d Force = 0.1515792E-01[-0.457E-01, 0.761E-01]  d Energy = 0.1555711E-01-0.399E-03
 d Force = 0.1136753E+00[-0.210E+00, 0.437E+00]  d Ewald  = 0.1137525E+00-0.772E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.417280    1.021383
  FORCE total and by dimension   17.690864    4.372629
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.095212  see above
  kinetic energy EKIN   =        12.959527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135685 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2586: real time      0.2730
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135898.45 KBytes
  max/ min on nodes  :       7030.06       4298.86

    ORTHCH:  cpu time      0.2894: real time      0.2916
     LOOP+:  cpu time     11.6665: real time     11.7842


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6490: real time      3.6800
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8120: real time      3.8445

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8452574E-02  (-0.2281051E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9084990 magnetization 

  free energy =  -0.181108672214E+04  energy without entropy=  -0.181108672214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0209: real time      0.0211
    EDDIAG:  cpu time      0.2921: real time      0.2945
  RMM-DIIS:  cpu time      1.4675: real time      1.4799
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9946: real time      2.0111

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1794134E-02  (-0.1870152E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9079673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.181108851627E+04  energy without entropy=  -0.181108851627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3754: real time      0.3823
  RMM-DIIS:  cpu time      1.7676: real time      1.7827
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3771: real time      2.4009

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4042389E-03  (-0.4025537E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9076720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7416
  0.7416  0.7416

  free energy =  -0.181108892051E+04  energy without entropy=  -0.181108892051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0880
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.2193: real time      1.2300
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6774: real time      1.6928

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.3132672E-04  (-0.4617807E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9076720 magnetization 

  free energy =  -0.181108895184E+04  energy without entropy=  -0.181108895184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8025: real time      0.8080
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.08895184 eV

  energy  without entropy=    -1811.08895184  energy(sigma->0) =    -1811.08895184
 
 d Force =-0.6655969E-02[-0.673E-01, 0.540E-01]  d Energy =-0.6259814E-02-0.396E-03
 d Force =-0.1203954E+00[-0.437E+00, 0.197E+00]  d Ewald  =-0.1203519E+00-0.435E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     4.070738    1.021666
  FORCE total and by dimension   17.695769    4.031799
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.088952  see above
  kinetic energy EKIN   =        12.953149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135803 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.2623: real time      0.2760
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135899.01 KBytes
  max/ min on nodes  :       7030.21       4299.36

    ORTHCH:  cpu time      0.2882: real time      0.2902
     LOOP+:  cpu time     11.6542: real time     11.7709


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7466: real time      3.7776
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9106: real time      3.9430

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2710124E-01  (-0.2599256E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9072701 magnetization 

  free energy =  -0.181106181927E+04  energy without entropy=  -0.181106181927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0695
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.5736: real time      1.5861
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1009: real time      2.1173

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1776516E-02  (-0.1812093E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9070927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167

  free energy =  -0.181106359579E+04  energy without entropy=  -0.181106359579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.7305: real time      1.7456
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2477: real time      2.2670

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3970226E-03  (-0.3934510E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9069894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782  0.6782

  free energy =  -0.181106399281E+04  energy without entropy=  -0.181106399281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2835: real time      0.2859
  RMM-DIIS:  cpu time      1.2031: real time      1.2138
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6428: real time      1.6571

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.3642008E-04  (-0.4337611E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9069894 magnetization 

  free energy =  -0.181106402923E+04  energy without entropy=  -0.181106402923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0740
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8038: real time      0.8098
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1811.06402923 eV

  energy  without entropy=    -1811.06402923  energy(sigma->0) =    -1811.06402923
 
 d Force =-0.2528334E-01[-0.852E-01, 0.347E-01]  d Energy =-0.2492261E-01-0.361E-03
 d Force =-0.3312423E+00[-0.639E+00,-0.239E-01]  d Ewald  =-0.3312427E+00 0.390E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.981923    1.024792
  FORCE total and by dimension   17.749927    3.634686
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.064029  see above
  kinetic energy EKIN   =        12.928243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135786 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.014
    WAVPRE:  cpu time      0.2538: real time      0.2942
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135901.48 KBytes
  max/ min on nodes  :       7029.05       4300.57

    ORTHCH:  cpu time      0.2865: real time      0.2887
     LOOP+:  cpu time     11.6866: real time     11.8258


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0688
    SETDIJ:  cpu time      0.0198: real time      0.0198
     EDDAV:  cpu time      3.8753: real time      3.9076
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.0413: real time      4.0750

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4071894E-01  (-0.2345488E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9075519 magnetization 

  free energy =  -0.181102327387E+04  energy without entropy=  -0.181102327387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0209: real time      0.0209
    EDDIAG:  cpu time      0.2943: real time      0.2967
  RMM-DIIS:  cpu time      1.4626: real time      1.4749
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9928: real time      2.0092

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1717899E-02  (-0.1778760E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9066812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6421
  0.6421

  free energy =  -0.181102499177E+04  energy without entropy=  -0.181102499177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.7102: real time      1.7246
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2278: real time      2.2461

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.3649590E-03  (-0.3612048E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9061664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  0.7200  0.7200

  free energy =  -0.181102535673E+04  energy without entropy=  -0.181102535673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2857: real time      0.2881
  RMM-DIIS:  cpu time      1.2002: real time      1.2108
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6431: real time      1.6573

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3145764E-04  (-0.4416621E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9061664 magnetization 

  free energy =  -0.181102538819E+04  energy without entropy=  -0.181102538819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8035: real time      0.8091
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1811.02538819 eV

  energy  without entropy=    -1811.02538819  energy(sigma->0) =    -1811.02538819
 
 d Force =-0.3896093E-01[-0.977E-01, 0.197E-01]  d Energy =-0.3864104E-01-0.320E-03
 d Force =-0.5070307E+00[-0.802E+00,-0.212E+00]  d Ewald  =-0.5070824E+00 0.516E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0993


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.392892    1.031242
  FORCE total and by dimension   17.861631    3.378659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.025388  see above
  kinetic energy EKIN   =        12.889752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135636 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.018
    WAVPRE:  cpu time      0.2578: real time      0.2917
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135906.09 KBytes
  max/ min on nodes  :       7027.33       4300.12

    ORTHCH:  cpu time      0.2892: real time      0.2913
     LOOP+:  cpu time     11.6942: real time     11.8326


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7687: real time      3.7993
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9339: real time      3.9659

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4728231E-01  (-0.1559241E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9065463 magnetization 

  free energy =  -0.181097807441E+04  energy without entropy=  -0.181097807441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2899: real time      0.2922
  RMM-DIIS:  cpu time      1.4625: real time      1.4750
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9879: real time      2.0043

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1508847E-02  (-0.1550035E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9063316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  0.5933

  free energy =  -0.181097958326E+04  energy without entropy=  -0.181097958326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0908
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.7286: real time      1.7433
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2699: real time      2.2885

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3552911E-03  (-0.3567208E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9061910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  0.6844  0.6844

  free energy =  -0.181097993855E+04  energy without entropy=  -0.181097993855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      1.1619: real time      1.1722
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6029: real time      1.6168

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.2779375E-04  (-0.3809801E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9061910 magnetization 

  free energy =  -0.181097996635E+04  energy without entropy=  -0.181097996635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8010: real time      0.8068
    FORCOR:  cpu time      0.1240: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1810.97996635 eV

  energy  without entropy=    -1810.97996635  energy(sigma->0) =    -1810.97996635
 
 d Force =-0.4569892E-01[-0.102E+00, 0.111E-01]  d Energy =-0.4542184E-01-0.277E-03
 d Force =-0.6385487E+00[-0.920E+00,-0.358E+00]  d Ewald  =-0.6386421E+00 0.934E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.021363    1.039954
  FORCE total and by dimension   18.012539    3.541311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.979966  see above
  kinetic energy EKIN   =        12.844573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135394 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.020
    WAVPRE:  cpu time      0.3043: real time      0.3181
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135904.42 KBytes
  max/ min on nodes  :       7026.13       4299.58

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.6468: real time     11.7606


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0691
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6548: real time      3.6853
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8235: real time      3.8556

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.4611767E-01  (-0.2471817E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9071235 magnetization 

  free energy =  -0.181093382088E+04  energy without entropy=  -0.181093382088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2896: real time      0.2919
  RMM-DIIS:  cpu time      1.4646: real time      1.4770
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9887: real time      2.0051

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1706937E-02  (-0.1759147E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9062979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  0.5698

  free energy =  -0.181093552782E+04  energy without entropy=  -0.181093552782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1109
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.7160: real time      1.7310
    ORTHCH:  cpu time      0.1159: real time      0.1166
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1180: real time      0.1186
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      2.3676: real time      2.3871

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3793258E-03  (-0.3781275E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9058177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  0.7153  0.7153

  free energy =  -0.181093590714E+04  energy without entropy=  -0.181093590714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0880
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3284: real time      0.3309
  RMM-DIIS:  cpu time      1.2078: real time      1.2183
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7141: real time      1.7283

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.2862390E-04  (-0.4542854E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9058177 magnetization 

  free energy =  -0.181093593577E+04  energy without entropy=  -0.181093593577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0759: real time      0.0764
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8017: real time      0.8074
    FORCOR:  cpu time      0.1229: real time      0.1235
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.93593577 eV

  energy  without entropy=    -1810.93593577  energy(sigma->0) =    -1810.93593577
 
 d Force =-0.4424643E-01[-0.989E-01, 0.104E-01]  d Energy =-0.4403058E-01-0.216E-03
 d Force =-0.7204681E+00[-0.987E+00,-0.454E+00]  d Ewald  =-0.7205981E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.540667    1.049635
  FORCE total and by dimension   18.180215    3.930304
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.935936  see above
  kinetic energy EKIN   =        12.800837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135099 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   333.331
 mean temperature <T/S>/<1/S>  :   333.331

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.019
    WAVPRE:  cpu time      0.2661: real time      0.3114
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135920.08 KBytes
  max/ min on nodes  :       7027.96       4298.19

    ORTHCH:  cpu time      0.2885: real time      0.2907
     LOOP+:  cpu time     11.7021: real time     11.8481


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.6431: real time      3.6733
       DOS:  cpu time      0.0014: real time      0.0023
    CHARGE:  cpu time      0.0755: real time      0.0761
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8066: real time      3.8393

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3633169E-01  (-0.2443461E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9064515 magnetization 

  free energy =  -0.181089957546E+04  energy without entropy=  -0.181089957546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2898: real time      0.2922
  RMM-DIIS:  cpu time      1.4656: real time      1.4778
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9888: real time      2.0052

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1528442E-02  (-0.1571746E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9062447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5590
  0.5590

  free energy =  -0.181090110390E+04  energy without entropy=  -0.181090110390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2904: real time      0.2928
  RMM-DIIS:  cpu time      1.7828: real time      1.7981
    ORTHCH:  cpu time      0.1253: real time      0.1259
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3636: real time      2.3832

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3451749E-03  (-0.3428694E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9061160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247  0.7247

  free energy =  -0.181090144907E+04  energy without entropy=  -0.181090144907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0956: real time      0.0964
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3263: real time      0.3288
  RMM-DIIS:  cpu time      1.1636: real time      1.1739
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6762: real time      1.6903

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.2809745E-04  (-0.4009256E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9061160 magnetization 

  free energy =  -0.181090147717E+04  energy without entropy=  -0.181090147717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8037: real time      0.8098
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.90147717 eV

  energy  without entropy=    -1810.90147717  energy(sigma->0) =    -1810.90147717
 
 d Force =-0.3459991E-01[-0.873E-01, 0.181E-01]  d Energy =-0.3445859E-01-0.141E-03
 d Force =-0.7522616E+00[-0.100E+01,-0.500E+00]  d Ewald  =-0.7524052E+00 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0945: real time      0.0953


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.918179    1.058354
  FORCE total and by dimension   18.331222    4.222884
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.901477  see above
  kinetic energy EKIN   =        12.766665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.134812 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.016
    WAVPRE:  cpu time      0.2575: real time      0.2723
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135924.01 KBytes
  max/ min on nodes  :       7027.81       4298.45

    ORTHCH:  cpu time      0.2849: real time      0.2872
     LOOP+:  cpu time     11.6491: real time     11.7685


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0688
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8396: real time      3.8721
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0051: real time      4.0390

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1934679E-01  (-0.1884014E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9069222 magnetization 

  free energy =  -0.181088210229E+04  energy without entropy=  -0.181088210229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2899: real time      0.2923
  RMM-DIIS:  cpu time      1.4769: real time      1.4895
    ORTHCH:  cpu time      0.1088: real time      0.1094
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0771: real time      0.0775
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0418: real time      2.0586

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1511953E-02  (-0.1558340E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9062615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5684
  0.5684

  free energy =  -0.181088361424E+04  energy without entropy=  -0.181088361424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7371: real time      1.7535
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2538: real time      2.2744

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3871998E-03  (-0.3876270E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9058284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  0.6858  0.6858

  free energy =  -0.181088400144E+04  energy without entropy=  -0.181088400144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.1708: real time      1.1814
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6251

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.2478822E-04  (-0.3830525E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9058284 magnetization 

  free energy =  -0.181088402623E+04  energy without entropy=  -0.181088402623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8115: real time      0.8174
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.88402623 eV

  energy  without entropy=    -1810.88402623  energy(sigma->0) =    -1810.88402623
 
 d Force =-0.1759387E-01[-0.683E-01, 0.331E-01]  d Energy =-0.1745094E-01-0.143E-03
 d Force =-0.7383302E+00[-0.978E+00,-0.499E+00]  d Ewald  =-0.7384816E+00 0.151E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.126379    1.064254
  FORCE total and by dimension   18.433416    4.392993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.884026  see above
  kinetic energy EKIN   =        12.749347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.134680 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.2570: real time      0.2988
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135918.32 KBytes
  max/ min on nodes  :       7028.38       4298.45

    ORTHCH:  cpu time      0.2862: real time      0.2883
     LOOP+:  cpu time     11.7053: real time     11.8483


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8263: real time      3.8573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9909: real time      4.0234

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2379698E-02  (-0.2538773E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9055416 magnetization 

  free energy =  -0.181088638114E+04  energy without entropy=  -0.181088638114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2899: real time      0.2923
  RMM-DIIS:  cpu time      1.4680: real time      1.4807
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9920: real time      2.0090

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1792265E-02  (-0.1834222E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9058317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.181088817340E+04  energy without entropy=  -0.181088817340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2794: real time      0.2817
  RMM-DIIS:  cpu time      1.7296: real time      1.7448
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2415: real time      2.2608

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4476609E-03  (-0.4399039E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9059259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  0.6844  0.6844

  free energy =  -0.181088862107E+04  energy without entropy=  -0.181088862107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.1943: real time      1.2048
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6333: real time      1.6473

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.3787130E-04  (-0.4683499E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9059259 magnetization 

  free energy =  -0.181088865894E+04  energy without entropy=  -0.181088865894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7982: real time      0.8057
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.88865894 eV

  energy  without entropy=    -1810.88865894  energy(sigma->0) =    -1810.88865894
 
 d Force = 0.4475848E-02[-0.453E-01, 0.543E-01]  d Energy = 0.4632707E-02-0.157E-03
 d Force =-0.6877865E+00[-0.918E+00,-0.458E+00]  d Ewald  =-0.6879354E+00 0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.149085    1.065613
  FORCE total and by dimension   18.456959    4.421331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.888659  see above
  kinetic energy EKIN   =        12.753889
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.134770 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2540: real time      0.2933
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135918.84 KBytes
  max/ min on nodes  :       7027.98       4298.64

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     11.6397: real time     11.7801


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7827: real time      3.8138
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0773: real time      0.0778
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9481: real time      3.9808

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2640562E-01  (-0.2342356E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9051216 magnetization 

  free energy =  -0.181091502669E+04  energy without entropy=  -0.181091502669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0676
    SETDIJ:  cpu time      0.0199: real time      0.0199
    EDDIAG:  cpu time      0.2884: real time      0.2907
  RMM-DIIS:  cpu time      1.4597: real time      1.4727
    ORTHCH:  cpu time      0.0719: real time      0.0724
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9834: real time      2.0004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433543E-02  (-0.1478321E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9052985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.181091646023E+04  energy without entropy=  -0.181091646023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.7131: real time      1.7283
    ORTHCH:  cpu time      0.0712: real time      0.0718
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2280: real time      2.2473

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3477178E-03  (-0.3454545E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9053498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  0.6067  0.6067

  free energy =  -0.181091680795E+04  energy without entropy=  -0.181091680795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0917
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2841: real time      0.2865
  RMM-DIIS:  cpu time      1.1404: real time      1.1505
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6073: real time      1.6212

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.2927332E-04  (-0.3707952E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9053498 magnetization 

  free energy =  -0.181091683722E+04  energy without entropy=  -0.181091683722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8023: real time      0.8081
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.91683722 eV

  energy  without entropy=    -1810.91683722  energy(sigma->0) =    -1810.91683722
 
 d Force = 0.2804430E-01[-0.217E-01, 0.778E-01]  d Energy = 0.2817828E-01-0.134E-03
 d Force =-0.6127931E+00[-0.837E+00,-0.389E+00]  d Ewald  =-0.6129466E+00 0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.1075


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.983705    1.061972
  FORCE total and by dimension   18.393900    4.300273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.916837  see above
  kinetic energy EKIN   =        12.781776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135062 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.2536: real time      0.2939
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135921.48 KBytes
  max/ min on nodes  :       7027.25       4297.61

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.5519: real time     11.7034


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.7621: real time      3.7932
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9257: real time      3.9583

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.4797445E-01  (-0.1948389E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9036360 magnetization 

  free energy =  -0.181096478240E+04  energy without entropy=  -0.181096478240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2912: real time      0.2935
  RMM-DIIS:  cpu time      1.4757: real time      1.4884
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0737: real time      0.0741
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9995: real time      2.0161

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1386946E-02  (-0.1425620E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9046187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5393
  0.5393

  free energy =  -0.181096616934E+04  energy without entropy=  -0.181096616934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.7291: real time      1.7445
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2445: real time      2.2638

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3278476E-03  (-0.3281588E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9051488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  0.5362  0.5362

  free energy =  -0.181096649719E+04  energy without entropy=  -0.181096649719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0949
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.1973: real time      1.2075
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6645: real time      1.6783

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2607494E-04  (-0.3422458E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9051488 magnetization 

  free energy =  -0.181096652326E+04  energy without entropy=  -0.181096652326E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8024: real time      0.8085
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.96652326 eV

  energy  without entropy=    -1810.96652326  energy(sigma->0) =    -1810.96652326
 
 d Force = 0.4954442E-01[-0.105E-02, 0.100E+00]  d Energy = 0.4968605E-01-0.142E-03
 d Force =-0.5269953E+00[-0.748E+00,-0.306E+00]  d Ewald  =-0.5271503E+00 0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.1019


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.648981    1.053710
  FORCE total and by dimension   18.250784    4.038209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.966523  see above
  kinetic energy EKIN   =        12.830964
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.135559 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.2540: real time      0.2879
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135922.48 KBytes
  max/ min on nodes  :       7027.80       4299.14

    ORTHCH:  cpu time      0.2867: real time      0.2888
     LOOP+:  cpu time     11.6182: real time     11.7579


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0186: real time      0.0188
     EDDAV:  cpu time      3.6214: real time      3.6522
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7843: real time      3.8168

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6409933E-01  (-0.2081093E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9036509 magnetization 

  free energy =  -0.181103059652E+04  energy without entropy=  -0.181103059652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.4672: real time      1.4814
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9921: real time      2.0102

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1512309E-02  (-0.1565926E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9041803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5074
  0.5074

  free energy =  -0.181103210883E+04  energy without entropy=  -0.181103210883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.7198: real time      1.7347
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0887: real time      0.0892
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2498: real time      2.2689

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3486339E-03  (-0.3481619E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9044593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  0.6574  0.6574

  free energy =  -0.181103245746E+04  energy without entropy=  -0.181103245746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0953
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2988: real time      0.3011
  RMM-DIIS:  cpu time      1.1781: real time      1.1917
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6633: real time      1.6807

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.2484550E-04  (-0.3856049E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9044593 magnetization 

  free energy =  -0.181103248231E+04  energy without entropy=  -0.181103248231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8028: real time      0.8087
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.03248231 eV

  energy  without entropy=    -1811.03248231  energy(sigma->0) =    -1811.03248231
 
 d Force = 0.6579148E-01[ 0.136E-01, 0.118E+00]  d Energy = 0.6595904E-01-0.168E-03
 d Force =-0.4430584E+00[-0.665E+00,-0.221E+00]  d Ewald  =-0.4432469E+00 0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.174256    1.042178
  FORCE total and by dimension   18.051045    3.653166
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.032482  see above
  kinetic energy EKIN   =        12.896262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.136221 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.2589: real time      0.3014
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135918.62 KBytes
  max/ min on nodes  :       7028.79       4298.92

    ORTHCH:  cpu time      0.2861: real time      0.2882
     LOOP+:  cpu time     11.4754: real time     11.6213


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0194
     EDDAV:  cpu time      3.7015: real time      3.7320
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8649: real time      3.8970

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7246183E-01  (-0.2531424E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9018794 magnetization 

  free energy =  -0.181110491929E+04  energy without entropy=  -0.181110491929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0998
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.3539: real time      0.3564
  RMM-DIIS:  cpu time      1.5034: real time      1.5164
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1242: real time      2.1414

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1726006E-02  (-0.1807609E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9032539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5672
  0.5672

  free energy =  -0.181110664530E+04  energy without entropy=  -0.181110664530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2820: real time      0.2842
  RMM-DIIS:  cpu time      1.7449: real time      1.7601
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2609: real time      2.2800

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4412941E-03  (-0.4428708E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9040906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  0.7357  0.7357

  free energy =  -0.181110708659E+04  energy without entropy=  -0.181110708659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0187: real time      0.0197
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      1.2235: real time      1.2341
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6594: real time      1.6746

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2271869E-04  (-0.4599028E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9040906 magnetization 

  free energy =  -0.181110710931E+04  energy without entropy=  -0.181110710931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0480: real time      0.0481
    FORNL :  cpu time      0.7994: real time      0.8054
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0608: real time      0.0611
    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  =     -1811.10710931 eV

  energy  without entropy=    -1811.10710931  energy(sigma->0) =    -1811.10710931
 
 d Force = 0.7453349E-01[ 0.204E-01, 0.129E+00]  d Energy = 0.7462700E-01-0.935E-04
 d Force =-0.3710313E+00[-0.595E+00,-0.147E+00]  d Ewald  =-0.3712584E+00 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.1138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.600941    1.029100
  FORCE total and by dimension   17.824534    3.397246
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.107109  see above
  kinetic energy EKIN   =        12.970235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.136875 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.2640: real time      0.2975
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135925.77 KBytes
  max/ min on nodes  :       7032.10       4298.55

    ORTHCH:  cpu time      0.2880: real time      0.2902
     LOOP+:  cpu time     11.7022: real time     11.8553


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0190
     EDDAV:  cpu time      3.6501: real time      3.6809
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0761
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8139: real time      3.8464

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7233544E-01  (-0.4055373E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9016844 magnetization 

  free energy =  -0.181117942203E+04  energy without entropy=  -0.181117942203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0603: real time      0.0611
    EDDIAG:  cpu time      0.4189: real time      0.4222
  RMM-DIIS:  cpu time      1.4629: real time      1.4756
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1582: real time      2.1765

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2146544E-02  (-0.2205348E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9026696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  0.5915

  free energy =  -0.181118156857E+04  energy without entropy=  -0.181118156857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0659
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.7265: real time      1.7419
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2396: real time      2.2590

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5328010E-03  (-0.5292648E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9033147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7048
  0.7048  0.7048

  free energy =  -0.181118210137E+04  energy without entropy=  -0.181118210137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2831: real time      0.2857
  RMM-DIIS:  cpu time      1.2479: real time      1.2587
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6881: real time      1.7026

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3641658E-04  (-0.5564253E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9033147 magnetization 

  free energy =  -0.181118213779E+04  energy without entropy=  -0.181118213779E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8032: real time      0.8088
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.18213779 eV

  energy  without entropy=    -1811.18213779  energy(sigma->0) =    -1811.18213779
 
 d Force = 0.7498432E-01[ 0.190E-01, 0.131E+00]  d Energy = 0.7502848E-01-0.442E-04
 d Force =-0.3173726E+00[-0.545E+00,-0.898E-01]  d Ewald  =-0.3176705E+00 0.298E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: 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     4.098715    1.016558
  FORCE total and by dimension   17.607299    3.717354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.182138  see above
  kinetic energy EKIN   =        13.044671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.137467 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.2575: real time      0.2986
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135925.45 KBytes
  max/ min on nodes  :       7032.10       4298.83

    ORTHCH:  cpu time      0.2885: real time      0.2907
     LOOP+:  cpu time     11.6914: real time     11.8315


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8176: real time      3.8493
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1103: real time      0.1109
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.0179: real time      4.0512

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6565373E-01  (-0.2691074E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9006823 magnetization 

  free energy =  -0.181124775510E+04  energy without entropy=  -0.181124775510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0685
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.3636: real time      0.3661
  RMM-DIIS:  cpu time      1.4650: real time      1.4780
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0641: real time      2.0814

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738987E-02  (-0.1790245E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9019574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237

  free energy =  -0.181124949409E+04  energy without entropy=  -0.181124949409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.7212: real time      1.7363
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2385: real time      2.2577

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3813947E-03  (-0.3803290E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9026841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890  0.6890

  free energy =  -0.181124987548E+04  energy without entropy=  -0.181124987548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0662
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.1932: real time      1.2038
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6334: real time      1.6477

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.2975675E-04  (-0.4300943E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9026841 magnetization 

  free energy =  -0.181124990524E+04  energy without entropy=  -0.181124990524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8029: real time      0.8090
    FORCOR:  cpu time      0.1262: real time      0.1268
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.24990524 eV

  energy  without entropy=    -1811.24990524  energy(sigma->0) =    -1811.24990524
 
 d Force = 0.6781445E-01[ 0.104E-01, 0.125E+00]  d Energy = 0.6776745E-01 0.470E-04
 d Force =-0.2844613E+00[-0.516E+00,-0.532E-01]  d Ewald  =-0.2848239E+00 0.363E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.1068


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.400254    1.006186
  FORCE total and by dimension   17.427646    4.011677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.249905  see above
  kinetic energy EKIN   =        13.112007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.137898 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.2560: real time      0.2894
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135927.95 KBytes
  max/ min on nodes  :       7033.75       4299.23

    ORTHCH:  cpu time      0.2844: real time      0.2867
     LOOP+:  cpu time     11.7698: real time     11.9161


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8609: real time      3.8932
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.0256: real time      4.0595

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5220258E-01  (-0.1839751E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9000417 magnetization 

  free energy =  -0.181130207806E+04  energy without entropy=  -0.181130207806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0716
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4740: real time      1.4866
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9978: real time      2.0184

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1794337E-02  (-0.1852183E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9014337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167

  free energy =  -0.181130387240E+04  energy without entropy=  -0.181130387240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.7309: real time      1.7458
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2469: real time      2.2657

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4807473E-03  (-0.4849071E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9021643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494  0.6494

  free energy =  -0.181130435315E+04  energy without entropy=  -0.181130435315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.1653: real time      1.1755
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6057: real time      1.6194

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.2657142E-04  (-0.4226595E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9021643 magnetization 

  free energy =  -0.181130437972E+04  energy without entropy=  -0.181130437972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8656: real time      0.8759
    FORCOR:  cpu time      0.1230: real time      0.1236
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1811.30437972 eV

  energy  without entropy=    -1811.30437972  energy(sigma->0) =    -1811.30437972
 
 d Force = 0.5453765E-01[-0.373E-02, 0.113E+00]  d Energy = 0.5447448E-01 0.632E-04
 d Force =-0.2714055E+00[-0.506E+00,-0.370E-01]  d Ewald  =-0.2718383E+00 0.433E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.651278    0.998640
  FORCE total and by dimension   17.296956    4.256223
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.304380  see above
  kinetic energy EKIN   =        13.166164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.138216 eV

  maximum distance moved by ions :      0.23E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   333.960
 mean temperature <T/S>/<1/S>  :   333.960

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2659: real time      0.3345
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135916.72 KBytes
  max/ min on nodes  :       7033.50       4299.41

    ORTHCH:  cpu time      0.2857: real time      0.2880
     LOOP+:  cpu time     11.7582: real time     11.9336


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7889: real time      3.8203
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9529: real time      3.9859

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3474503E-01  (-0.3137316E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8997650 magnetization 

  free energy =  -0.181133909817E+04  energy without entropy=  -0.181133909817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0689
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2926: real time      0.2949
  RMM-DIIS:  cpu time      1.4682: real time      1.4805
    ORTHCH:  cpu time      0.0726: real time      0.0730
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9970: real time      2.0139

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1894859E-02  (-0.1946822E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9010738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5854
  0.5854

  free energy =  -0.181134099303E+04  energy without entropy=  -0.181134099303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2833: real time      0.2855
  RMM-DIIS:  cpu time      1.7333: real time      1.7481
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2502: real time      2.2688

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4099790E-03  (-0.4118740E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9018321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782  0.6782

  free energy =  -0.181134140301E+04  energy without entropy=  -0.181134140301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2836: real time      0.2859
  RMM-DIIS:  cpu time      1.2541: real time      1.2660
    ORTHCH:  cpu time      0.0710: real time      0.0716
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6965: real time      1.7120

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.3118926E-04  (-0.4613980E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9018321 magnetization 

  free energy =  -0.181134143420E+04  energy without entropy=  -0.181134143420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8384: real time      0.8443
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1811.34143420 eV

  energy  without entropy=    -1811.34143420  energy(sigma->0) =    -1811.34143420
 
 d Force = 0.3703606E-01[-0.215E-01, 0.956E-01]  d Energy = 0.3705448E-01-0.184E-04
 d Force =-0.2751128E+00[-0.512E+00,-0.385E-01]  d Ewald  =-0.2756006E+00 0.488E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.855164    0.994153
  FORCE total and by dimension   17.219230    4.453438
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.341434  see above
  kinetic energy EKIN   =        13.202929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.138506 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2540: real time      0.3011
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135915.88 KBytes
  max/ min on nodes  :       7034.26       4300.05

    ORTHCH:  cpu time      0.2854: real time      0.2876
     LOOP+:  cpu time     11.7160: real time     11.8616


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.7647: real time      3.7959
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9302: real time      3.9630

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1504661E-01  (-0.2911997E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8999425 magnetization 

  free energy =  -0.181135644962E+04  energy without entropy=  -0.181135644962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0690
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2941: real time      0.2966
  RMM-DIIS:  cpu time      1.5035: real time      1.5160
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0325: real time      2.0501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1849991E-02  (-0.1909525E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9010848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  0.5578

  free energy =  -0.181135829961E+04  energy without entropy=  -0.181135829961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1418: real time      0.1427
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.7971: real time      1.8121
    ORTHCH:  cpu time      0.1136: real time      0.1143
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0884: real time      0.0889
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4516: real time      2.4711

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.3787864E-03  (-0.3820712E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9017944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6627
  0.6627  0.6627

  free energy =  -0.181135867840E+04  energy without entropy=  -0.181135867840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2882: real time      0.2904
  RMM-DIIS:  cpu time      1.2303: real time      1.2411
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6761: real time      1.6905

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2802899E-04  (-0.4392995E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9017944 magnetization 

  free energy =  -0.181135870643E+04  energy without entropy=  -0.181135870643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8024: real time      0.8080
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.35870643 eV

  energy  without entropy=    -1811.35870643  energy(sigma->0) =    -1811.35870643
 
 d Force = 0.1729702E-01[-0.410E-01, 0.756E-01]  d Energy = 0.1727223E-01 0.248E-04
 d Force =-0.2913377E+00[-0.529E+00,-0.536E-01]  d Ewald  =-0.2918551E+00 0.517E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.006165    0.992716
  FORCE total and by dimension   17.194351    4.600097
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.358706  see above
  kinetic energy EKIN   =        13.220059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.138648 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2602: real time      0.3045
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135912.58 KBytes
  max/ min on nodes  :       7035.66       4299.98

    ORTHCH:  cpu time      0.2889: real time      0.2910
     LOOP+:  cpu time     11.8831: real time     12.0260


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0797
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7369: real time      3.7677
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9129: real time      3.9452

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5184764E-02  (-0.2853892E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9004334 magnetization 

  free energy =  -0.181135349364E+04  energy without entropy=  -0.181135349364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2921: real time      0.2944
  RMM-DIIS:  cpu time      1.5222: real time      1.5365
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0480: real time      2.0664

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1916648E-02  (-0.1963464E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9014167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5098
  0.5098

  free energy =  -0.181135541028E+04  energy without entropy=  -0.181135541028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2869: real time      0.2891
  RMM-DIIS:  cpu time      1.7357: real time      1.7507
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2554: real time      2.2743

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4199895E-03  (-0.4228783E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9020794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5921
  0.5921  0.5921

  free energy =  -0.181135583027E+04  energy without entropy=  -0.181135583027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2841: real time      0.2863
  RMM-DIIS:  cpu time      1.1828: real time      1.1938
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6238: real time      1.6383

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.3044247E-04  (-0.4435885E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9020794 magnetization 

  free energy =  -0.181135586072E+04  energy without entropy=  -0.181135586072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8033: real time      0.8092
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.35586072 eV

  energy  without entropy=    -1811.35586072  energy(sigma->0) =    -1811.35586072
 
 d Force =-0.2841267E-02[-0.605E-01, 0.548E-01]  d Energy =-0.2845713E-02 0.445E-05
 d Force =-0.3157694E+00[-0.554E+00,-0.779E-01]  d Ewald  =-0.3162888E+00 0.519E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.1068


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.096941    0.993361
  FORCE total and by dimension   17.205519    4.686256
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.355861  see above
  kinetic energy EKIN   =        13.217131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.138730 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2562: real time      0.2937
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135917.00 KBytes
  max/ min on nodes  :       7036.06       4299.99

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     11.6291: real time     11.7792


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7987: real time      3.8328
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.9653: real time      4.0010

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2466084E-01  (-0.3407001E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9013643 magnetization 

  free energy =  -0.181133116943E+04  energy without entropy=  -0.181133116943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2936: real time      0.2959
  RMM-DIIS:  cpu time      1.5003: real time      1.5129
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0289: real time      2.0455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2055156E-02  (-0.2102649E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9019691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4835
  0.4835

  free energy =  -0.181133322459E+04  energy without entropy=  -0.181133322459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2844: real time      0.2866
  RMM-DIIS:  cpu time      1.7134: real time      1.7280
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2316: real time      2.2503

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4391247E-03  (-0.4389515E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9024077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176  0.6176

  free energy =  -0.181133366371E+04  energy without entropy=  -0.181133366371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2869: real time      0.2893
  RMM-DIIS:  cpu time      1.2315: real time      1.2421
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6750: real time      1.6893

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3446588E-04  (-0.5005039E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9024077 magnetization 

  free energy =  -0.181133369818E+04  energy without entropy=  -0.181133369818E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8022: real time      0.8079
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.33369818 eV

  energy  without entropy=    -1811.33369818  energy(sigma->0) =    -1811.33369818
 
 d Force =-0.2219963E-01[-0.791E-01, 0.347E-01]  d Energy =-0.2216254E-01-0.371E-04
 d Force =-0.3449387E+00[-0.582E+00,-0.107E+00]  d Ewald  =-0.3454362E+00 0.497E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.1068


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.129329    0.995484
  FORCE total and by dimension   17.242281    4.715662
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.333698  see above
  kinetic energy EKIN   =        13.194901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.138797 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2558: real time      0.2912
    FEWALD:  cpu time      0.0116: real time      0.0116

 real space projection operators:
  total allocation   :     135916.86 KBytes
  max/ min on nodes  :       7035.39       4299.23

    ORTHCH:  cpu time      0.2878: real time      0.2899
     LOOP+:  cpu time     11.6871: real time     11.8381


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9010: real time      3.9327
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.0644: real time      4.0975

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.4247067E-01  (-0.2626538E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9015466 magnetization 

  free energy =  -0.181129119305E+04  energy without entropy=  -0.181129119305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0971: real time      0.0978
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2921: real time      0.2946
  RMM-DIIS:  cpu time      1.4752: real time      1.4877
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0325: real time      2.0494

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1981809E-02  (-0.2046671E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9025043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  0.5802

  free energy =  -0.181129317486E+04  energy without entropy=  -0.181129317486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0717
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2947: real time      0.2970
  RMM-DIIS:  cpu time      1.7281: real time      1.7428
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2572: real time      2.2807

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4528365E-03  (-0.4530248E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9031811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7059
  0.7059  0.7059

  free energy =  -0.181129362769E+04  energy without entropy=  -0.181129362769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.2093: real time      1.2198
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6494: real time      1.6635

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.3212865E-04  (-0.4755234E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9031811 magnetization 

  free energy =  -0.181129365982E+04  energy without entropy=  -0.181129365982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8796: real time      0.8904
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1811.29365982 eV

  energy  without entropy=    -1811.29365982  energy(sigma->0) =    -1811.29365982
 
 d Force =-0.4009739E-01[-0.960E-01, 0.158E-01]  d Energy =-0.4003836E-01-0.590E-04
 d Force =-0.3765814E+00[-0.613E+00,-0.140E+00]  d Ewald  =-0.3770290E+00 0.448E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: 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     5.108321    0.998091
  FORCE total and by dimension   17.287449    4.691646
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.293660  see above
  kinetic energy EKIN   =        13.154800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.138860 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2584: real time      0.2714
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135912.25 KBytes
  max/ min on nodes  :       7036.31       4298.73

    ORTHCH:  cpu time      0.2844: real time      0.2866
     LOOP+:  cpu time     11.8677: real time     11.9889


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      5.1039: real time      5.1457
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.2673: real time      5.3106

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5907266E-01  (-0.2875934E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9026518 magnetization 

  free energy =  -0.181123455503E+04  energy without entropy=  -0.181123455503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0981: real time      0.0998
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2925: real time      0.2948
  RMM-DIIS:  cpu time      1.4685: real time      1.4812
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0272: real time      2.0450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2260488E-02  (-0.2334825E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9035021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.181123681552E+04  energy without entropy=  -0.181123681552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2851: real time      0.2874
  RMM-DIIS:  cpu time      1.7504: real time      1.7683
    ORTHCH:  cpu time      0.0804: real time      0.0826
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2784: real time      2.3021

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5382912E-03  (-0.5369992E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9040684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654  0.6654

  free energy =  -0.181123735381E+04  energy without entropy=  -0.181123735381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0808
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      1.3528: real time      1.3645
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.8041: real time      1.8194

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4025415E-04  (-0.5372713E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9040684 magnetization 

  free energy =  -0.181123739406E+04  energy without entropy=  -0.181123739406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0471: real time      0.0472
    FORNL :  cpu time      0.8036: real time      0.8094
    FORCOR:  cpu time      0.1228: real time      0.1235
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1811.23739406 eV

  energy  without entropy=    -1811.23739406  energy(sigma->0) =    -1811.23739406
 
 d Force =-0.5638392E-01[-0.112E+00,-0.117E-02]  d Energy =-0.5626576E-01-0.118E-03
 d Force =-0.4098888E+00[-0.646E+00,-0.174E+00]  d Ewald  =-0.4102696E+00 0.381E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.1004


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.033571    1.000684
  FORCE total and by dimension   17.332359    4.615536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.237394  see above
  kinetic energy EKIN   =        13.098421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.138973 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2597: real time      0.2959
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135915.38 KBytes
  max/ min on nodes  :       7038.42       4297.97

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     13.1658: real time     13.3263


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8675: real time      3.8994
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0312: real time      4.0646

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.7353002E-01  (-0.2830278E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9042218 magnetization 

  free energy =  -0.181116382379E+04  energy without entropy=  -0.181116382379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0698
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.3552: real time      0.3580
  RMM-DIIS:  cpu time      1.4702: real time      1.4824
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0630: real time      2.0806

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1944568E-02  (-0.1989784E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9048412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.181116576835E+04  energy without entropy=  -0.181116576835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0905
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.7557: real time      1.7706
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2959: real time      2.3149

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4374311E-03  (-0.4368631E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9052368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5759
  0.5759  0.5759

  free energy =  -0.181116620579E+04  energy without entropy=  -0.181116620579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.2022: real time      1.2128
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6400: real time      1.6542

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.3826769E-04  (-0.4515305E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9052368 magnetization 

  free energy =  -0.181116624405E+04  energy without entropy=  -0.181116624405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8016: real time      0.8074
    FORCOR:  cpu time      0.1340: real time      0.1347
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0023: real time      0.0023
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.16624405 eV

  energy  without entropy=    -1811.16624405  energy(sigma->0) =    -1811.16624405
 
 d Force =-0.7141254E-01[-0.126E+00,-0.167E-01]  d Energy =-0.7115001E-01-0.263E-03
 d Force =-0.4451963E+00[-0.681E+00,-0.209E+00]  d Ewald  =-0.4454889E+00 0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.912072    1.003103
  FORCE total and by dimension   17.374250    4.493196
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.166244  see above
  kinetic energy EKIN   =        13.027011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139233 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2558: real time      0.2935
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135917.20 KBytes
  max/ min on nodes  :       7037.17       4297.52

    ORTHCH:  cpu time      0.2883: real time      0.2905
     LOOP+:  cpu time     11.8261: real time     11.9625


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0690
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time      6.8288: real time      6.8868
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      6.9944: real time      7.0539

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8808456E-01  (-0.2999030E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9056207 magnetization 

  free energy =  -0.181107812123E+04  energy without entropy=  -0.181107812123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0706
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2905: real time      0.2927
  RMM-DIIS:  cpu time      1.4622: real time      1.4755
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9917: real time      2.0089

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2133588E-02  (-0.2200464E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9063248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5267
  0.5267

  free energy =  -0.181108025482E+04  energy without entropy=  -0.181108025482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.7232: real time      1.7378
    ORTHCH:  cpu time      0.0720: real time      0.0725
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2392: real time      2.2580

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5178736E-03  (-0.5169365E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9067334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5603
  0.5603  0.5603

  free energy =  -0.181108077269E+04  energy without entropy=  -0.181108077269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0198: real time      0.0198
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.2274: real time      1.2382
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6660: real time      1.6804

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3569284E-04  (-0.5071371E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9067334 magnetization 

  free energy =  -0.181108080838E+04  energy without entropy=  -0.181108080838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8031: real time      0.8087
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0674: real time      0.0682
    MIXING:  cpu time      0.0054: real time      0.0054
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.08080838 eV

  energy  without entropy=    -1811.08080838  energy(sigma->0) =    -1811.08080838
 
 d Force =-0.8567533E-01[-0.140E+00,-0.312E-01]  d Energy =-0.8543567E-01-0.240E-03
 d Force =-0.4832826E+00[-0.720E+00,-0.247E+00]  d Ewald  =-0.4834822E+00 0.200E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1286: real time      0.1293


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.753973    1.005281
  FORCE total and by dimension   17.411971    4.334394
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.080808  see above
  kinetic energy EKIN   =        12.941334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139475 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.2704: real time      0.3150
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135920.55 KBytes
  max/ min on nodes  :       7038.70       4296.11

    ORTHCH:  cpu time      0.2888: real time      0.2909
     LOOP+:  cpu time     14.7411: real time     14.9102


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7310: real time      3.7625
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8957: real time      3.9286

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1019204E+00  (-0.3042569E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9076217 magnetization 

  free energy =  -0.181097885233E+04  energy without entropy=  -0.181097885233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.4632: real time      1.4755
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9878: real time      2.0041

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2042834E-02  (-0.2117818E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9080964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4373
  0.4373

  free energy =  -0.181098089517E+04  energy without entropy=  -0.181098089517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7190: real time      1.7335
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2350: real time      2.2535

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4648853E-03  (-0.4594787E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9084418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706  0.6706

  free energy =  -0.181098136005E+04  energy without entropy=  -0.181098136005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2843: real time      0.2866
  RMM-DIIS:  cpu time      1.2316: real time      1.2424
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6737: real time      1.6881

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3256748E-04  (-0.5248053E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9084418 magnetization 

  free energy =  -0.181098139262E+04  energy without entropy=  -0.181098139262E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8795: real time      0.8856
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.98139262 eV

  energy  without entropy=    -1810.98139262  energy(sigma->0) =    -1810.98139262
 
 d Force =-0.9975632E-01[-0.154E+00,-0.452E-01]  d Energy =-0.9941577E-01-0.341E-03
 d Force =-0.5250466E+00[-0.762E+00,-0.288E+00]  d Ewald  =-0.5251511E+00 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.565637    1.007543
  FORCE total and by dimension   17.451148    4.145386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.981393  see above
  kinetic energy EKIN   =        12.841580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139812 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.2568: real time      0.2962
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135925.64 KBytes
  max/ min on nodes  :       7040.56       4295.88

    ORTHCH:  cpu time      0.3360: real time      0.3383
     LOOP+:  cpu time     11.7050: real time     11.8417


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6677: real time      3.6996
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8327: real time      3.8660

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1159977E+00  (-0.2727021E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9095688 magnetization 

  free energy =  -0.181086536238E+04  energy without entropy=  -0.181086536238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0954: real time      0.0999
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2932: real time      0.2955
  RMM-DIIS:  cpu time      1.4674: real time      1.4801
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0237: real time      2.0443

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1967095E-02  (-0.2055238E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9101934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4890
  0.4890

  free energy =  -0.181086732948E+04  energy without entropy=  -0.181086732948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.7663: real time      1.7825
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2835: real time      2.3036

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4528701E-03  (-0.4515598E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9106606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7490
  0.7490  0.7490

  free energy =  -0.181086778235E+04  energy without entropy=  -0.181086778235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2845: real time      0.2867
  RMM-DIIS:  cpu time      1.2371: real time      1.2480
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6788: real time      1.6932

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2378270E-04  (-0.5352464E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9106606 magnetization 

  free energy =  -0.181086780613E+04  energy without entropy=  -0.181086780613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8081
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.86780613 eV

  energy  without entropy=    -1810.86780613  energy(sigma->0) =    -1810.86780613
 
 d Force =-0.1138924E+00[-0.168E+00,-0.593E-01]  d Energy =-0.1135865E+00-0.306E-03
 d Force =-0.5705488E+00[-0.809E+00,-0.332E+00]  d Ewald  =-0.5705622E+00 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.358872    1.010640
  FORCE total and by dimension   17.504800    3.937031
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.867806  see above
  kinetic energy EKIN   =        12.727717
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140089 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   337.980
 mean temperature <T/S>/<1/S>  :   337.980

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2694: real time      0.3136
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135921.45 KBytes
  max/ min on nodes  :       7041.96       4294.38

    ORTHCH:  cpu time      0.2876: real time      0.2897
     LOOP+:  cpu time     11.6185: real time     11.7651


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7193: real time      3.7499
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0786: real time      0.0790
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8875: real time      3.9195

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1302502E+00  (-0.2851169E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -31.9121859 magnetization 

  free energy =  -0.181073753211E+04  energy without entropy=  -0.181073753211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0880
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2899: real time      0.2922
  RMM-DIIS:  cpu time      1.4968: real time      1.5152
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0949: real time      0.0963
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0610: real time      2.0851

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1854764E-02  (-0.1912693E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -31.9126296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  0.6217

  free energy =  -0.181073938687E+04  energy without entropy=  -0.181073938687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2859: real time      0.2882
  RMM-DIIS:  cpu time      1.7529: real time      1.7680
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2727: real time      2.2918

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4069385E-03  (-0.4056311E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -31.9129422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  0.7636  0.7636

  free energy =  -0.181073979381E+04  energy without entropy=  -0.181073979381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      1.2293: real time      1.2404
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6702: real time      1.6850

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3187056E-04  (-0.4736739E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -31.9129422 magnetization 

  free energy =  -0.181073982568E+04  energy without entropy=  -0.181073982568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0751
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8011: real time      0.8072
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.73982568 eV

  energy  without entropy=    -1810.73982568  energy(sigma->0) =    -1810.73982568
 
 d Force =-0.1281777E+00[-0.183E+00,-0.733E-01]  d Energy =-0.1279804E+00-0.197E-03
 d Force =-0.6184834E+00[-0.858E+00,-0.379E+00]  d Ewald  =-0.6184340E+00-0.494E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     4.138040    1.015109
  FORCE total and by dimension   17.582200    3.713273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.739826  see above
  kinetic energy EKIN   =        12.599617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140208 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2527: real time      0.2898
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135911.96 KBytes
  max/ min on nodes  :       7042.44       4292.48

    ORTHCH:  cpu time      0.2869: real time      0.2892
     LOOP+:  cpu time     11.6732: real time     11.8243


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.8037: real time      3.8355
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9678: real time      4.0012

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1444146E+00  (-0.2790504E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9152372 magnetization 

  free energy =  -0.181059537918E+04  energy without entropy=  -0.181059537918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0872
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2931: real time      0.2953
  RMM-DIIS:  cpu time      1.5196: real time      1.5324
    ORTHCH:  cpu time      0.0716: real time      0.0728
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0659: real time      2.0849

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1929289E-02  (-0.1999275E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9154299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  0.8115

  free energy =  -0.181059730847E+04  energy without entropy=  -0.181059730847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2843: real time      0.2865
  RMM-DIIS:  cpu time      1.7342: real time      1.7490
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2527: real time      2.2713

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4637267E-03  (-0.4577626E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9155392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  0.7802  0.7802

  free energy =  -0.181059777220E+04  energy without entropy=  -0.181059777220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2843: real time      0.2865
  RMM-DIIS:  cpu time      1.2237: real time      1.2343
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6643: real time      1.6784

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3767521E-04  (-0.4819515E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9155392 magnetization 

  free energy =  -0.181059780988E+04  energy without entropy=  -0.181059780988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8031: real time      0.8087
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0610: real time      0.0612
    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  =     -1810.59780988 eV

  energy  without entropy=    -1810.59780988  energy(sigma->0) =    -1810.59780988
 
 d Force =-0.1422785E+00[-0.197E+00,-0.873E-01]  d Energy =-0.1420158E+00-0.263E-03
 d Force =-0.6656506E+00[-0.905E+00,-0.426E+00]  d Ewald  =-0.6655597E+00-0.909E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.913460    1.021975
  FORCE total and by dimension   17.701122    3.484954
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.597810  see above
  kinetic energy EKIN   =        12.457499
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140311 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.2567: real time      0.2987
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135923.91 KBytes
  max/ min on nodes  :       7041.16       4290.48

    ORTHCH:  cpu time      0.3067: real time      0.3090
     LOOP+:  cpu time     11.7568: real time     11.8983


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8272: real time      3.8790
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9905: real time      4.0437

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1572100E+00  (-0.3085336E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9180001 magnetization 

  free energy =  -0.181044056223E+04  energy without entropy=  -0.181044056223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2911: real time      0.2935
  RMM-DIIS:  cpu time      1.4674: real time      1.4800
    ORTHCH:  cpu time      0.0687: real time      0.0691
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9907: real time      2.0073

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2023850E-02  (-0.2086586E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9182205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7406
  0.7406

  free energy =  -0.181044258608E+04  energy without entropy=  -0.181044258608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.7232: real time      1.7379
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2393: real time      2.2578

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4750308E-03  (-0.4695194E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9183623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5881
  0.5881  0.5881

  free energy =  -0.181044306111E+04  energy without entropy=  -0.181044306111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2841: real time      0.2864
  RMM-DIIS:  cpu time      1.2369: real time      1.2479
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6775: real time      1.6921

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.4559608E-04  (-0.5131560E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9183623 magnetization 

  free energy =  -0.181044310670E+04  energy without entropy=  -0.181044310670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8005: real time      0.8065
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.44310670 eV

  energy  without entropy=    -1810.44310670  energy(sigma->0) =    -1810.44310670
 
 d Force =-0.1550588E+00[-0.210E+00,-0.100E+00]  d Energy =-0.1547032E+00-0.356E-03
 d Force =-0.7070616E+00[-0.945E+00,-0.469E+00]  d Ewald  =-0.7069377E+00-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.692439    1.031571
  FORCE total and by dimension   17.867342    3.259160
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.443107  see above
  kinetic energy EKIN   =        12.302700
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140407 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2547: real time      0.3116
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135934.88 KBytes
  max/ min on nodes  :       7042.72       4289.83

    ORTHCH:  cpu time      0.2888: real time      0.2910
     LOOP+:  cpu time     11.6836: real time     11.8589


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0959
    SETDIJ:  cpu time      0.0270: real time      0.0272
     EDDAV:  cpu time      3.8030: real time      3.8344
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0026: real time      4.0359

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1669002E+00  (-0.2586329E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9214543 magnetization 

  free energy =  -0.181027616092E+04  energy without entropy=  -0.181027616092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2917: real time      0.2941
  RMM-DIIS:  cpu time      1.4659: real time      1.4784
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9915: real time      2.0080

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924572E-02  (-0.1958168E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9213908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4468
  0.4468

  free energy =  -0.181027808549E+04  energy without entropy=  -0.181027808549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.7371: real time      1.7523
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0762: real time      0.0767
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2564: real time      2.2755

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4952913E-03  (-0.4961123E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9213559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4932
  0.4932  0.4932

  free energy =  -0.181027858078E+04  energy without entropy=  -0.181027858078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0196: real time      0.0196
    EDDIAG:  cpu time      0.2832: real time      0.2862
  RMM-DIIS:  cpu time      1.2242: real time      1.2351
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6650: real time      1.6803

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3790127E-04  (-0.4861187E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9213559 magnetization 

  free energy =  -0.181027861868E+04  energy without entropy=  -0.181027861868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8083
    FORCOR:  cpu time      0.1537: real time      0.1545
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.27861868 eV

  energy  without entropy=    -1810.27861868  energy(sigma->0) =    -1810.27861868
 
 d Force =-0.1649070E+00[-0.219E+00,-0.111E+00]  d Energy =-0.1644880E+00-0.419E-03
 d Force =-0.7359612E+00[-0.971E+00,-0.501E+00]  d Ewald  =-0.7358276E+00-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.475893    1.043894
  FORCE total and by dimension   18.080768    3.208968
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.278619  see above
  kinetic energy EKIN   =        12.138159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140460 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2575: real time      0.3036
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135945.37 KBytes
  max/ min on nodes  :       7044.07       4289.66

    ORTHCH:  cpu time      0.2900: real time      0.2923
     LOOP+:  cpu time     11.7381: real time     11.8828


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7285: real time      3.7582
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8909: real time      3.9221

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1716590E+00  (-0.2874105E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9248334 magnetization 

  free energy =  -0.181010692175E+04  energy without entropy=  -0.181010692175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2928: real time      0.2951
  RMM-DIIS:  cpu time      1.4638: real time      1.4764
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9904: real time      2.0070

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1781986E-02  (-0.1853965E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9246202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4549
  0.4549

  free energy =  -0.181010870373E+04  energy without entropy=  -0.181010870373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0882
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2857: real time      0.2879
  RMM-DIIS:  cpu time      1.7898: real time      1.8058
    ORTHCH:  cpu time      0.0920: real time      0.0927
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0753: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3480: real time      2.3736

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4415103E-03  (-0.4417043E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9245337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  0.8102  0.8102

  free energy =  -0.181010914524E+04  energy without entropy=  -0.181010914524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2855: real time      0.2878
  RMM-DIIS:  cpu time      1.2304: real time      1.2414
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6728: real time      1.6873

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2493908E-04  (-0.4978699E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9245337 magnetization 

  free energy =  -0.181010917018E+04  energy without entropy=  -0.181010917018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8050: real time      0.8111
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0618: real time      0.0621
    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  =     -1810.10917018 eV

  energy  without entropy=    -1810.10917018  energy(sigma->0) =    -1810.10917018
 
 d Force =-0.1698211E+00[-0.223E+00,-0.117E+00]  d Energy =-0.1694485E+00-0.373E-03
 d Force =-0.7448373E+00[-0.976E+00,-0.514E+00]  d Ewald  =-0.7447065E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.896494    1.058416
  FORCE total and by dimension   18.332296    3.660943
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.109170  see above
  kinetic energy EKIN   =        11.968794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140376 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2564: real time      0.3025
    FEWALD:  cpu time      0.0114: real time      0.0114

 real space projection operators:
  total allocation   :     135955.42 KBytes
  max/ min on nodes  :       7044.52       4287.39

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.6911: real time     11.8404


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6415: real time      3.6723
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8065: real time      3.8387

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1701592E+00  (-0.2922241E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9284400 magnetization 

  free energy =  -0.180993898602E+04  energy without entropy=  -0.180993898602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2933: real time      0.2956
  RMM-DIIS:  cpu time      1.4671: real time      1.4796
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9953: real time      2.0118

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1787377E-02  (-0.1961791E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9278653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924

  free energy =  -0.180994077340E+04  energy without entropy=  -0.180994077340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0913
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2850: real time      0.2873
  RMM-DIIS:  cpu time      1.7606: real time      1.7757
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3014: real time      2.3215

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4032721E-03  (-0.4097623E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9276767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9401
  0.9401  0.9401

  free energy =  -0.180994117667E+04  energy without entropy=  -0.180994117667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.2765: real time      1.2875
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7187: real time      1.7333

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.1892179E-04  (-0.5308829E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9276767 magnetization 

  free energy =  -0.180994119559E+04  energy without entropy=  -0.180994119559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8030: real time      0.8088
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0020: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.94119559 eV

  energy  without entropy=    -1809.94119559  energy(sigma->0) =    -1809.94119559
 
 d Force =-0.1682353E+00[-0.220E+00,-0.117E+00]  d Energy =-0.1679746E+00-0.261E-03
 d Force =-0.7263060E+00[-0.951E+00,-0.501E+00]  d Ewald  =-0.7261811E+00-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.1075


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.322575    1.074202
  FORCE total and by dimension   18.605723    4.065941
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.941196  see above
  kinetic energy EKIN   =        11.801079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140117 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.2615: real time      0.2989
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135970.17 KBytes
  max/ min on nodes  :       7043.81       4287.80

    ORTHCH:  cpu time      0.2875: real time      0.2895
     LOOP+:  cpu time     11.6164: real time     11.7660


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7771: real time      3.8070
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9426: real time      3.9740

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1612460E+00  (-0.2088996E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9311840 magnetization 

  free energy =  -0.180977993064E+04  energy without entropy=  -0.180977993064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2933: real time      0.2956
  RMM-DIIS:  cpu time      1.5148: real time      1.5274
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1014: real time      0.1019
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0681: real time      2.0849

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1714531E-02  (-0.1777994E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9308208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  0.8080

  free energy =  -0.180978164517E+04  energy without entropy=  -0.180978164517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0973: real time      0.0997
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2857: real time      0.2879
  RMM-DIIS:  cpu time      1.7374: real time      1.7524
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2881: real time      2.3085

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4287701E-03  (-0.4313160E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9307370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  0.8077  0.8077

  free energy =  -0.180978207394E+04  energy without entropy=  -0.180978207394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.2139: real time      1.2244
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6536: real time      1.6677

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3511248E-04  (-0.4475682E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9307370 magnetization 

  free energy =  -0.180978210905E+04  energy without entropy=  -0.180978210905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8036: real time      0.8094
    FORCOR:  cpu time      0.1248: real time      0.1254
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1809.78210905 eV

  energy  without entropy=    -1809.78210905  energy(sigma->0) =    -1809.78210905
 
 d Force =-0.1592636E+00[-0.209E+00,-0.110E+00]  d Energy =-0.1590865E+00-0.177E-03
 d Force =-0.6744724E+00[-0.892E+00,-0.457E+00]  d Ewald  =-0.6743508E+00-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.686331    1.090004
  FORCE total and by dimension   18.879424    4.404996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.782109  see above
  kinetic energy EKIN   =        11.642357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139752 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.2575: real time      0.2714
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135973.11 KBytes
  max/ min on nodes  :       7042.75       4286.19

    ORTHCH:  cpu time      0.2898: real time      0.2921
     LOOP+:  cpu time     11.7442: real time     11.8587


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0190
     EDDAV:  cpu time      3.9332: real time      3.9685
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.0960: real time      4.1328

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1443491E+00  (-0.2552993E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9342540 magnetization 

  free energy =  -0.180963772487E+04  energy without entropy=  -0.180963772487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0687
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4673: real time      1.4798
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9942: real time      2.0106

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1688235E-02  (-0.1734677E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9337595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7459
  0.7459

  free energy =  -0.180963941311E+04  energy without entropy=  -0.180963941311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.7262: real time      1.7409
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0759: real time      0.0765
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2436: real time      2.2624

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3888735E-03  (-0.3897947E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9335786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189  0.6189

  free energy =  -0.180963980198E+04  energy without entropy=  -0.180963980198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2823: real time      0.2845
  RMM-DIIS:  cpu time      1.2003: real time      1.2112
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6404: real time      1.6548

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.3523652E-04  (-0.4242932E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9335786 magnetization 

  free energy =  -0.180963983722E+04  energy without entropy=  -0.180963983722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0738
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8028: real time      0.8086
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1809.63983722 eV

  energy  without entropy=    -1809.63983722  energy(sigma->0) =    -1809.63983722
 
 d Force =-0.1424748E+00[-0.190E+00,-0.947E-01]  d Energy =-0.1422718E+00-0.203E-03
 d Force =-0.5855160E+00[-0.796E+00,-0.375E+00]  d Ewald  =-0.5853983E+00-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.1087


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.952711    1.103880
  FORCE total and by dimension   19.119757    4.646481
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.639837  see above
  kinetic energy EKIN   =        11.500377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139460 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.2567: real time      0.2896
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135974.26 KBytes
  max/ min on nodes  :       7041.08       4283.55

    ORTHCH:  cpu time      0.2912: real time      0.2933
     LOOP+:  cpu time     11.7650: real time     11.9148


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0662
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8967: real time      3.9279
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0590: real time      4.0916

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1200860E+00  (-0.2516967E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9367157 magnetization 

  free energy =  -0.180951971596E+04  energy without entropy=  -0.180951971596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0703
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2888: real time      0.2910
  RMM-DIIS:  cpu time      1.4638: real time      1.4762
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9897: real time      2.0061

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1583127E-02  (-0.1615677E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9362553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5173
  0.5173

  free energy =  -0.180952129909E+04  energy without entropy=  -0.180952129909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      1.7221: real time      1.7367
    ORTHCH:  cpu time      0.0695: real time      0.0707
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0743: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2377: real time      2.2570

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3540763E-03  (-0.3536073E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9360355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286  0.6286

  free energy =  -0.180952165316E+04  energy without entropy=  -0.180952165316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2828: real time      0.2850
  RMM-DIIS:  cpu time      1.1963: real time      1.2067
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6356: real time      1.6495

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.2942797E-04  (-0.3961981E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9360355 magnetization 

  free energy =  -0.180952168259E+04  energy without entropy=  -0.180952168259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8033: real time      0.8093
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.52168259 eV

  energy  without entropy=    -1809.52168259  energy(sigma->0) =    -1809.52168259
 
 d Force =-0.1184053E+00[-0.165E+00,-0.721E-01]  d Energy =-0.1181546E+00-0.251E-03
 d Force =-0.4591353E+00[-0.663E+00,-0.255E+00]  d Ewald  =-0.4590149E+00-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.110126    1.114682
  FORCE total and by dimension   19.306855    4.778727
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.521683  see above
  kinetic energy EKIN   =        11.382371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139312 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.7245: real time      0.7665
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135977.35 KBytes
  max/ min on nodes  :       7041.10       4284.07

    ORTHCH:  cpu time      0.2881: real time      0.2902
     LOOP+:  cpu time     12.1781: real time     12.3171


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8165: real time      3.8482
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9802: real time      4.0134

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.9019720E-01  (-0.2056960E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9386016 magnetization 

  free energy =  -0.180943145596E+04  energy without entropy=  -0.180943145596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.4635: real time      1.4759
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9881: real time      2.0043

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1560023E-02  (-0.1628161E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9383456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5154
  0.5154

  free energy =  -0.180943301599E+04  energy without entropy=  -0.180943301599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.7764: real time      1.7923
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0988: real time      0.0994
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3172: real time      2.3373

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4449212E-03  (-0.4486395E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9382475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  0.7970  0.7970

  free energy =  -0.180943346091E+04  energy without entropy=  -0.180943346091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0947
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.1784: real time      1.1887
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6246: real time      1.6596

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1919586E-04  (-0.4169874E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9382475 magnetization 

  free energy =  -0.180943348010E+04  energy without entropy=  -0.180943348010E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8179: real time      0.8261
    FORCOR:  cpu time      0.1297: real time      0.1329
    FORHAR:  cpu time      0.0694: real time      0.0697
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.43348010 eV

  energy  without entropy=    -1809.43348010  energy(sigma->0) =    -1809.43348010
 
 d Force =-0.8847923E-01[-0.134E+00,-0.433E-01]  d Energy =-0.8820249E-01-0.277E-03
 d Force =-0.2981443E+00[-0.496E+00,-0.100E+00]  d Ewald  =-0.2980132E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1556: real time      0.1564


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.150579    1.121369
  FORCE total and by dimension   19.422673    4.791917
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.433480  see above
  kinetic energy EKIN   =        11.294144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139336 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   308.125
 mean temperature <T/S>/<1/S>  :   308.125

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2710: real time      0.3060
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135978.81 KBytes
  max/ min on nodes  :       7039.29       4284.30

    ORTHCH:  cpu time      0.2890: real time      0.2911
     LOOP+:  cpu time     11.8069: real time     11.9665


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6849: real time      3.7153
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8517: real time      3.8837

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5669285E-01  (-0.2947272E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9400475 magnetization 

  free energy =  -0.180937676806E+04  energy without entropy=  -0.180937676806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2906: real time      0.2930
  RMM-DIIS:  cpu time      1.4700: real time      1.4826
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9936: real time      2.0103

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1532519E-02  (-0.1619873E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9398614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690

  free energy =  -0.180937830058E+04  energy without entropy=  -0.180937830058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2806: real time      0.2828
  RMM-DIIS:  cpu time      1.7587: real time      1.7748
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time      2.2938: real time      2.3140

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3583272E-03  (-0.3597660E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9397783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8894
  0.8894  0.8894

  free energy =  -0.180937865891E+04  energy without entropy=  -0.180937865891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.0965
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3170: real time      0.3194
  RMM-DIIS:  cpu time      1.2181: real time      1.2290
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7213: real time      1.7365

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2365096E-04  (-0.4225646E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9397783 magnetization 

  free energy =  -0.180937868256E+04  energy without entropy=  -0.180937868256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8064: real time      0.8124
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.37868256 eV

  energy  without entropy=    -1809.37868256  energy(sigma->0) =    -1809.37868256
 
 d Force =-0.5500892E-01[-0.998E-01,-0.102E-01]  d Energy =-0.5479755E-01-0.211E-03
 d Force =-0.1086932E+00[-0.303E+00, 0.858E-01]  d Ewald  =-0.1085553E+00-0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0961


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.078063    1.123758
  FORCE total and by dimension   19.464058    4.687862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.378683  see above
  kinetic energy EKIN   =        11.239226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139457 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.2584: real time      0.2735
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135980.22 KBytes
  max/ min on nodes  :       7039.51       4284.42

    ORTHCH:  cpu time      0.2857: real time      0.2880
     LOOP+:  cpu time     11.6525: real time     11.7697


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.9064: real time      3.9395
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.0714: real time      4.1060

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2238580E-01  (-0.1753309E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9403859 magnetization 

  free energy =  -0.180935627311E+04  energy without entropy=  -0.180935627311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.5089: real time      1.5220
    ORTHCH:  cpu time      0.0695: real time      0.0700
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0341: real time      2.0512

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1392157E-02  (-0.1435597E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9407345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247

  free energy =  -0.180935766527E+04  energy without entropy=  -0.180935766527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.7467: real time      1.7625
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2619: real time      2.2817

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3731830E-03  (-0.3765865E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9409350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185  0.7185

  free energy =  -0.180935803845E+04  energy without entropy=  -0.180935803845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0885
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.1433: real time      1.1537
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6016: real time      1.6169

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2529426E-04  (-0.3419533E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9409350 magnetization 

  free energy =  -0.180935806374E+04  energy without entropy=  -0.180935806374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8056: real time      0.8113
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.35806374 eV

  energy  without entropy=    -1809.35806374  energy(sigma->0) =    -1809.35806374
 
 d Force =-0.2077424E-01[-0.659E-01, 0.243E-01]  d Energy =-0.2061881E-01-0.155E-03
 d Force = 0.1010225E+00[-0.920E-01, 0.294E+00]  d Ewald  = 0.1011657E+00-0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.910624    1.122303
  FORCE total and by dimension   19.438859    4.477454
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.358064  see above
  kinetic energy EKIN   =        11.218390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.139674 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2599: real time      0.2748
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135967.63 KBytes
  max/ min on nodes  :       7037.97       4281.78

    ORTHCH:  cpu time      0.2887: real time      0.2909
     LOOP+:  cpu time     11.7612: real time     11.8792


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      4.0103: real time      4.0624
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.1755: real time      4.2290

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1007624E-01  (-0.2185121E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9406768 magnetization 

  free energy =  -0.180936811469E+04  energy without entropy=  -0.180936811469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2887: real time      0.2911
  RMM-DIIS:  cpu time      1.4775: real time      1.4901
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0006: real time      2.0173

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1616083E-02  (-0.1659411E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9411209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7128
  0.7128

  free energy =  -0.180936973077E+04  energy without entropy=  -0.180936973077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7336: real time      1.7487
    ORTHCH:  cpu time      0.0698: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2485: real time      2.2687

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4615621E-03  (-0.4607209E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9414227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189  0.6189

  free energy =  -0.180937019234E+04  energy without entropy=  -0.180937019234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      1.1561: real time      1.1661
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5940: real time      1.6078

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.3101329E-04  (-0.3706853E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9414227 magnetization 

  free energy =  -0.180937022335E+04  energy without entropy=  -0.180937022335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8037: real time      0.8098
    FORCOR:  cpu time      0.1262: real time      0.1268
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1809.37022335 eV

  energy  without entropy=    -1809.37022335  energy(sigma->0) =    -1809.37022335
 
 d Force = 0.1195283E-01[-0.338E-01, 0.578E-01]  d Energy = 0.1215961E-01-0.207E-03
 d Force = 0.3215995E+00[ 0.128E+00, 0.516E+00]  d Ewald  = 0.3217302E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.1061


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.671995    1.117952
  FORCE total and by dimension   19.363504    4.177778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.370223  see above
  kinetic energy EKIN   =        11.230159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140065 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.2578: real time      0.2923
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135971.59 KBytes
  max/ min on nodes  :       7034.27       4282.79

    ORTHCH:  cpu time      0.2870: real time      0.2893
     LOOP+:  cpu time     11.8097: real time     11.9780


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0702
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.8550: real time      3.8879
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0218: real time      4.0563

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3954849E-01  (-0.3387847E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9408302 magnetization 

  free energy =  -0.180940974083E+04  energy without entropy=  -0.180940974083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2906: real time      0.2929
  RMM-DIIS:  cpu time      1.4619: real time      1.4746
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9852: real time      2.0019

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1613934E-02  (-0.1655512E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9412797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5741
  0.5741

  free energy =  -0.180941135476E+04  energy without entropy=  -0.180941135476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2830: real time      0.2852
  RMM-DIIS:  cpu time      1.7045: real time      1.7192
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2219: real time      2.2406

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3568518E-03  (-0.3569597E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9415669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220  0.6220

  free energy =  -0.180941171161E+04  energy without entropy=  -0.180941171161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.1859: real time      1.1967
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6401

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.2947864E-04  (-0.4103347E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9415669 magnetization 

  free energy =  -0.180941174109E+04  energy without entropy=  -0.180941174109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8036: real time      0.8094
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.41174109 eV

  energy  without entropy=    -1809.41174109  energy(sigma->0) =    -1809.41174109
 
 d Force = 0.4133109E-01[-0.564E-02, 0.883E-01]  d Energy = 0.4151774E-01-0.187E-03
 d Force = 0.5435545E+00[ 0.346E+00, 0.741E+00]  d Ewald  = 0.5436679E+00-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.1061


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.389244    1.111582
  FORCE total and by dimension   19.253168    4.137578
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.411741  see above
  kinetic energy EKIN   =        11.271214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140527 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.983
    WAVPRE:  cpu time      0.2586: real time      0.2926
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135971.48 KBytes
  max/ min on nodes  :       7034.69       4282.20

    ORTHCH:  cpu time      0.2875: real time      0.2897
     LOOP+:  cpu time     11.6429: real time     11.7924


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0688
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      4.0243: real time      4.0566
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1904: real time      4.2243

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.6453484E-01  (-0.1728639E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9401973 magnetization 

  free energy =  -0.180947624645E+04  energy without entropy=  -0.180947624645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4599: real time      1.4723
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9848: real time      2.0013

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1283265E-02  (-0.1325316E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9408085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4776
  0.4776

  free energy =  -0.180947752971E+04  energy without entropy=  -0.180947752971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.7167: real time      1.7318
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1334: real time      0.1341
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      2.2934: real time      2.3127

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.2930395E-03  (-0.2945039E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9411393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941  0.6941

  free energy =  -0.180947782275E+04  energy without entropy=  -0.180947782275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0876
    SETDIJ:  cpu time      0.0210: real time      0.0210
    EDDIAG:  cpu time      0.3479: real time      0.3509
  RMM-DIIS:  cpu time      1.1349: real time      1.1449
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6628: real time      1.6771

 eigenvalue-minimisations  :  1095
 total energy-change (2. order) :-0.2009038E-04  (-0.3331037E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9411393 magnetization 

  free energy =  -0.180947784284E+04  energy without entropy=  -0.180947784284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0757: real time      0.0762
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8004: real time      0.8062
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.47784284 eV

  energy  without entropy=    -1809.47784284  energy(sigma->0) =    -1809.47784284
 
 d Force = 0.6601244E-01[ 0.177E-01, 0.114E+00]  d Energy = 0.6610175E-01-0.893E-04
 d Force = 0.7577499E+00[ 0.556E+00, 0.960E+00]  d Ewald  = 0.7578395E+00-0.895E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.265767    1.104105
  FORCE total and by dimension   19.123665    4.229322
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.477843  see above
  kinetic energy EKIN   =        11.336893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.140950 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.983
    WAVPRE:  cpu time      0.2598: real time      0.2744
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135981.30 KBytes
  max/ min on nodes  :       7035.39       4284.47

    ORTHCH:  cpu time      0.2845: real time      0.2868
     LOOP+:  cpu time     11.9537: real time     12.0713


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time      3.7655: real time      3.7966
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0772: real time      0.0776
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9295: real time      3.9622

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8376386E-01  (-0.1482709E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9389280 magnetization 

  free energy =  -0.180956158661E+04  energy without entropy=  -0.180956158661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4673: real time      1.4803
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9934: real time      2.0107

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1399396E-02  (-0.1474661E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9399831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5514
  0.5514

  free energy =  -0.180956298601E+04  energy without entropy=  -0.180956298601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.7646: real time      1.7826
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2816: real time      2.3037

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3681197E-03  (-0.3748909E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9405048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  0.7716  0.7716

  free energy =  -0.180956335413E+04  energy without entropy=  -0.180956335413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.3612: real time      0.3637
  RMM-DIIS:  cpu time      1.1619: real time      1.1722
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6799: real time      1.6938

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) :-0.1232097E-04  (-0.3700406E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9405048 magnetization 

  free energy =  -0.180956336645E+04  energy without entropy=  -0.180956336645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8029: real time      0.8085
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.56336645 eV

  energy  without entropy=    -1809.56336645  energy(sigma->0) =    -1809.56336645
 
 d Force = 0.8534096E-01[ 0.357E-01, 0.135E+00]  d Energy = 0.8552361E-01-0.183E-03
 d Force = 0.9559894E+00[ 0.747E+00, 0.116E+01]  d Ewald  = 0.9560612E+00-0.718E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.331941    1.096162
  FORCE total and by dimension   18.986088    4.289589
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.563366  see above
  kinetic energy EKIN   =        11.421868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.141498 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.2565: real time      0.2717
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135972.15 KBytes
  max/ min on nodes  :       7033.60       4283.65

    ORTHCH:  cpu time      0.2874: real time      0.2895
     LOOP+:  cpu time     11.6937: real time     11.8101


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8378: real time      3.8687
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.0024: real time      4.0347

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9723625E-01  (-0.2234442E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9378963 magnetization 

  free energy =  -0.180966059038E+04  energy without entropy=  -0.180966059038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2894: real time      0.2918
  RMM-DIIS:  cpu time      1.4650: real time      1.4772
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9879: real time      2.0044

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1601571E-02  (-0.1657135E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9389120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  0.6593

  free energy =  -0.180966219195E+04  energy without entropy=  -0.180966219195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3425: real time      0.3450
  RMM-DIIS:  cpu time      1.7353: real time      1.7513
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3119: real time      2.3320

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4093662E-03  (-0.4111224E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9393607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  0.7913  0.7913

  free energy =  -0.180966260131E+04  energy without entropy=  -0.180966260131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2808: real time      0.2830
  RMM-DIIS:  cpu time      1.1814: real time      1.1917
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6345

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.2471377E-04  (-0.4010554E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9393607 magnetization 

  free energy =  -0.180966262603E+04  energy without entropy=  -0.180966262603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8104: real time      0.8173
    FORCOR:  cpu time      0.1229: real time      0.1236
    FORHAR:  cpu time      0.0618: real time      0.0622
    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  =     -1809.66262603 eV

  energy  without entropy=    -1809.66262603  energy(sigma->0) =    -1809.66262603
 
 d Force = 0.9913130E-01[ 0.482E-01, 0.150E+00]  d Energy = 0.9925958E-01-0.128E-03
 d Force = 0.1130973E+01[ 0.914E+00, 0.135E+01]  d Ewald  = 0.1131039E+01-0.663E-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     4.356792    1.088248
  FORCE total and by dimension   18.849007    4.306581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.662626  see above
  kinetic energy EKIN   =        11.520621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.142005 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.2559: real time      0.2708
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135975.25 KBytes
  max/ min on nodes  :       7030.74       4283.05

    ORTHCH:  cpu time      0.2865: real time      0.2890
     LOOP+:  cpu time     11.7354: real time     11.8506


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.9060: real time      3.9455
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0697: real time      4.1108

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1057225E+00  (-0.1978583E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9366496 magnetization 

  free energy =  -0.180976832379E+04  energy without entropy=  -0.180976832379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2910: real time      0.2934
  RMM-DIIS:  cpu time      1.4691: real time      1.4815
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9939: real time      2.0104

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1480609E-02  (-0.1546953E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9377359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7230
  0.7230

  free energy =  -0.180976980440E+04  energy without entropy=  -0.180976980440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.7294: real time      1.7437
    ORTHCH:  cpu time      0.0701: real time      0.0709
       DOS:  cpu time      0.0016: real time      0.0018
    CHARGE:  cpu time      0.0739: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2459: real time      2.2648

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3385716E-03  (-0.3394447E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9382410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822  0.6822

  free energy =  -0.180977014297E+04  energy without entropy=  -0.180977014297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2835: real time      0.2857
  RMM-DIIS:  cpu time      1.1692: real time      1.1794
    ORTHCH:  cpu time      0.0695: real time      0.0699
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6103: real time      1.6241

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.2694712E-04  (-0.3770565E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9382410 magnetization 

  free energy =  -0.180977016992E+04  energy without entropy=  -0.180977016992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8031: real time      0.8087
    FORCOR:  cpu time      0.1239: real time      0.1244
    FORHAR:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.77016992 eV

  energy  without entropy=    -1809.77016992  energy(sigma->0) =    -1809.77016992
 
 d Force = 0.1073793E+00[ 0.552E-01, 0.160E+00]  d Energy = 0.1075439E+00-0.165E-03
 d Force = 0.1276874E+01[ 0.105E+01, 0.150E+01]  d Ewald  = 0.1276938E+01-0.633E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.334859    1.080309
  FORCE total and by dimension   18.711507    4.274373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.770170  see above
  kinetic energy EKIN   =        11.627614
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.142556 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2562: real time      0.2986
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135975.45 KBytes
  max/ min on nodes  :       7030.46       4283.98

    ORTHCH:  cpu time      0.2895: real time      0.2915
     LOOP+:  cpu time     11.7101: real time     11.8573


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.9139: real time      3.9457
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0785: real time      4.1118

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1079870E+00  (-0.1656908E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9357765 magnetization 

  free energy =  -0.180987813002E+04  energy without entropy=  -0.180987813002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2904: real time      0.2928
  RMM-DIIS:  cpu time      1.4692: real time      1.4818
    ORTHCH:  cpu time      0.0720: real time      0.0724
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9952: real time      2.0119

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1581159E-02  (-0.1616847E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9365582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5992
  0.5992

  free energy =  -0.180987971118E+04  energy without entropy=  -0.180987971118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.7362: real time      1.7514
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2528: real time      2.2718

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4097798E-03  (-0.4136974E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9368905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5017
  0.5017  0.5017

  free energy =  -0.180988012096E+04  energy without entropy=  -0.180988012096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.1551: real time      1.1653
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5935: real time      1.6073

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.3153868E-04  (-0.3752495E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9368905 magnetization 

  free energy =  -0.180988015250E+04  energy without entropy=  -0.180988015250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8027: real time      0.8087
    FORCOR:  cpu time      0.1239: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.88015250 eV

  energy  without entropy=    -1809.88015250  energy(sigma->0) =    -1809.88015250
 
 d Force = 0.1098246E+00[ 0.562E-01, 0.163E+00]  d Energy = 0.1099826E+00-0.158E-03
 d Force = 0.1388949E+01[ 0.115E+01, 0.162E+01]  d Ewald  = 0.1389030E+01-0.806E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.362646    1.072475
  FORCE total and by dimension   18.575816    4.193169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.880152  see above
  kinetic energy EKIN   =        11.737058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.143094 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2591: real time      0.3051
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135978.96 KBytes
  max/ min on nodes  :       7028.97       4285.61

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.7072: real time     11.8528


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.8603: real time      3.8933
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.0255: real time      4.0600

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1046753E+00  (-0.2268615E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9343217 magnetization 

  free energy =  -0.180998479622E+04  energy without entropy=  -0.180998479622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2912: real time      0.2934
  RMM-DIIS:  cpu time      1.4697: real time      1.4820
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9950: real time      2.0114

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1641935E-02  (-0.1696352E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9352335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4312
  0.4312

  free energy =  -0.180998643815E+04  energy without entropy=  -0.180998643815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2802: real time      0.2825
  RMM-DIIS:  cpu time      1.7300: real time      1.7452
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2436: real time      2.2628

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4036841E-03  (-0.4083263E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9357597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5585
  0.5585  0.5585

  free energy =  -0.180998684184E+04  energy without entropy=  -0.180998684184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2817: real time      0.2841
  RMM-DIIS:  cpu time      1.2410: real time      1.2546
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6808: real time      1.6980

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.2154179E-04  (-0.4019052E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9357597 magnetization 

  free energy =  -0.180998686338E+04  energy without entropy=  -0.180998686338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8831: real time      0.8889
    FORCOR:  cpu time      0.1552: real time      0.1560
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1809.98686338 eV

  energy  without entropy=    -1809.98686338  energy(sigma->0) =    -1809.98686338
 
 d Force = 0.1064211E+00[ 0.514E-01, 0.161E+00]  d Energy = 0.1067109E+00-0.290E-03
 d Force = 0.1464503E+01[ 0.122E+01, 0.171E+01]  d Ewald  = 0.1464605E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.8781: real time      0.8836


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.503603    1.064935
  FORCE total and by dimension   18.445212    4.252808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.986863  see above
  kinetic energy EKIN   =        11.843116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.143747 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.117
 mean temperature <T/S>/<1/S>  :   296.117

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2781: real time      0.3762
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135981.39 KBytes
  max/ min on nodes  :       7029.96       4286.26

    ORTHCH:  cpu time      0.2863: real time      0.2885
     LOOP+:  cpu time     12.6491: real time     12.8547


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7842: real time      3.8144
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9501: real time      3.9818

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.9575045E-01  (-0.2460484E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9335399 magnetization 

  free energy =  -0.181008259229E+04  energy without entropy=  -0.181008259229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0907
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2899: real time      0.2928
  RMM-DIIS:  cpu time      1.4648: real time      1.4774
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0117: real time      2.0289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1590981E-02  (-0.1665596E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9340477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4882
  0.4882

  free energy =  -0.181008418327E+04  energy without entropy=  -0.181008418327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2837: real time      0.2861
  RMM-DIIS:  cpu time      1.7530: real time      1.7694
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2699: real time      2.2903

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3624409E-03  (-0.3641661E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9342539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  0.7762  0.7762

  free energy =  -0.181008454571E+04  energy without entropy=  -0.181008454571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0317: real time      0.0318
    EDDIAG:  cpu time      0.3558: real time      0.3583
  RMM-DIIS:  cpu time      1.2396: real time      1.2501
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7658: real time      1.7801

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.1950649E-04  (-0.4254529E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9342539 magnetization 

  free energy =  -0.181008456522E+04  energy without entropy=  -0.181008456522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8065: real time      0.8125
    FORCOR:  cpu time      0.1250: real time      0.1257
    FORHAR:  cpu time      0.0597: real time      0.0599
    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  =     -1810.08456522 eV

  energy  without entropy=    -1810.08456522  energy(sigma->0) =    -1810.08456522
 
 d Force = 0.9739812E-01[ 0.411E-01, 0.154E+00]  d Energy = 0.9770184E-01-0.304E-03
 d Force = 0.1502461E+01[ 0.125E+01, 0.176E+01]  d Ewald  = 0.1502587E+01-0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: 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     4.597822    1.057788
  FORCE total and by dimension   18.321422    4.316589
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.084565  see above
  kinetic energy EKIN   =        11.940185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.144380 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2570: real time      0.2718
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135986.84 KBytes
  max/ min on nodes  :       7027.93       4288.87

    ORTHCH:  cpu time      0.2867: real time      0.2890
     LOOP+:  cpu time     11.8267: real time     11.9425


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0203: real time      0.0205
     EDDAV:  cpu time      3.8899: real time      3.9539
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0551: real time      4.1206

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.8146882E-01  (-0.2126353E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9319241 magnetization 

  free energy =  -0.181016601454E+04  energy without entropy=  -0.181016601454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2933: real time      0.2956
  RMM-DIIS:  cpu time      1.4648: real time      1.4774
    ORTHCH:  cpu time      0.1166: real time      0.1172
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0382: real time      2.0549

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1666316E-02  (-0.1757631E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9329501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5961
  0.5961

  free energy =  -0.181016768085E+04  energy without entropy=  -0.181016768085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.0966
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3593: real time      0.3619
  RMM-DIIS:  cpu time      1.7288: real time      1.7442
    ORTHCH:  cpu time      0.0706: real time      0.0720
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3512: real time      2.3719

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3970181E-03  (-0.4033154E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9335277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  0.7736  0.7736

  free energy =  -0.181016807787E+04  energy without entropy=  -0.181016807787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2852: real time      0.2875
  RMM-DIIS:  cpu time      1.2166: real time      1.2276
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6589: real time      1.6734

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.1845440E-04  (-0.4462441E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9335277 magnetization 

  free energy =  -0.181016809632E+04  energy without entropy=  -0.181016809632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8533: real time      0.8590
    FORCOR:  cpu time      0.1245: real time      0.1252
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.16809632 eV

  energy  without entropy=    -1810.16809632  energy(sigma->0) =    -1810.16809632
 
 d Force = 0.8327137E-01[ 0.258E-01, 0.141E+00]  d Energy = 0.8353110E-01-0.260E-03
 d Force = 0.1504208E+01[ 0.124E+01, 0.177E+01]  d Ewald  = 0.1504353E+01-0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0933


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.656385    1.052204
  FORCE total and by dimension   18.224712    4.349035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.168096  see above
  kinetic energy EKIN   =        12.023194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.144902 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2554: real time      0.2727
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135983.23 KBytes
  max/ min on nodes  :       7026.04       4291.03

    ORTHCH:  cpu time      0.2894: real time      0.2916
     LOOP+:  cpu time     11.9656: real time     12.1159


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      0.0513: real time      0.0515
     EDDAV:  cpu time      4.1847: real time      4.3595
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.4591: real time      4.6357

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6296821E-01  (-0.2564555E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9318277 magnetization 

  free energy =  -0.181023104608E+04  energy without entropy=  -0.181023104608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2914: real time      0.2937
  RMM-DIIS:  cpu time      1.4699: real time      1.4824
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9952: real time      2.0116

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1777109E-02  (-0.1823875E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9322065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7371
  0.7371

  free energy =  -0.181023282319E+04  energy without entropy=  -0.181023282319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2841: real time      0.2863
  RMM-DIIS:  cpu time      1.7398: real time      1.7547
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2578: real time      2.2766

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4183312E-03  (-0.4159673E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9323810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  0.7634  0.7634

  free energy =  -0.181023324152E+04  energy without entropy=  -0.181023324152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.2102: real time      1.2214
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6514: real time      1.6662

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3585200E-04  (-0.4409644E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9323810 magnetization 

  free energy =  -0.181023327737E+04  energy without entropy=  -0.181023327737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7998: real time      0.8057
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.23327737 eV

  energy  without entropy=    -1810.23327737  energy(sigma->0) =    -1810.23327737
 
 d Force = 0.6494025E-01[ 0.651E-02, 0.123E+00]  d Energy = 0.6518105E-01-0.241E-03
 d Force = 0.1473385E+01[ 0.120E+01, 0.174E+01]  d Ewald  = 0.1473547E+01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     4.675327    1.048605
  FORCE total and by dimension   18.162373    4.348670
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.233277  see above
  kinetic energy EKIN   =        12.087963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.145314 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2558: real time      0.2989
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135978.48 KBytes
  max/ min on nodes  :       7024.74       4290.96

    ORTHCH:  cpu time      0.2879: real time      0.2901
     LOOP+:  cpu time     12.1471: real time     12.4317


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.8470: real time      3.8781
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0103: real time      4.0429

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4182031E-01  (-0.2210705E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9314566 magnetization 

  free energy =  -0.181027506183E+04  energy without entropy=  -0.181027506183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2920: real time      0.2949
  RMM-DIIS:  cpu time      1.4675: real time      1.4804
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9932: real time      2.0106

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1697907E-02  (-0.1771137E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9319701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7526
  0.7526

  free energy =  -0.181027675974E+04  energy without entropy=  -0.181027675974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.7228: real time      1.7375
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2411: real time      2.2598

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3735369E-03  (-0.3739559E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9322603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348  0.6348

  free energy =  -0.181027713328E+04  energy without entropy=  -0.181027713328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2844: real time      0.2866
  RMM-DIIS:  cpu time      1.2142: real time      1.2252
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6695

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3285323E-04  (-0.4226880E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9322603 magnetization 

  free energy =  -0.181027716613E+04  energy without entropy=  -0.181027716613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8019: real time      0.8075
    FORCOR:  cpu time      0.1233: real time      0.1238
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.27716613 eV

  energy  without entropy=    -1810.27716613  energy(sigma->0) =    -1810.27716613
 
 d Force = 0.4355041E-01[-0.156E-01, 0.103E+00]  d Energy = 0.4388876E-01-0.338E-03
 d Force = 0.1415999E+01[ 0.114E+01, 0.169E+01]  d Ewald  = 0.1416166E+01-0.167E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.1042


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.657296    1.047376
  FORCE total and by dimension   18.141086    4.318058
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.277166  see above
  kinetic energy EKIN   =        12.131447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.145719 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2675: real time      0.3061
    FEWALD:  cpu time      0.0185: real time      0.0186

 real space projection operators:
  total allocation   :     135974.36 KBytes
  max/ min on nodes  :       7025.72       4292.07

    ORTHCH:  cpu time      0.2952: real time      0.2973
     LOOP+:  cpu time     11.7116: real time     11.8608


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0705
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8261: real time      3.8567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9934: real time      4.0255

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1931454E-01  (-0.1750272E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9323086 magnetization 

  free energy =  -0.181029644782E+04  energy without entropy=  -0.181029644782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4633: real time      1.4759
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9874: real time      2.0039

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1553088E-02  (-0.1588502E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9321296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  0.5631

  free energy =  -0.181029800091E+04  energy without entropy=  -0.181029800091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2840: real time      0.2864
  RMM-DIIS:  cpu time      1.7946: real time      1.8094
    ORTHCH:  cpu time      0.0953: real time      0.0959
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0971: real time      0.0983
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3596: real time      2.3794

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3457802E-03  (-0.3487644E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9319224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5894
  0.5894  0.5894

  free energy =  -0.181029834669E+04  energy without entropy=  -0.181029834669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      1.1817: real time      1.1951
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6372

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.3040567E-04  (-0.3820833E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9319224 magnetization 

  free energy =  -0.181029837709E+04  energy without entropy=  -0.181029837709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8046: real time      0.8106
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0612: real time      0.0614
    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  =     -1810.29837709 eV

  energy  without entropy=    -1810.29837709  energy(sigma->0) =    -1810.29837709
 
 d Force = 0.2078206E-01[-0.385E-01, 0.801E-01]  d Energy = 0.2121096E-01-0.429E-03
 d Force = 0.1339301E+01[ 0.106E+01, 0.162E+01]  d Ewald  = 0.1339467E+01-0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     4.603383    1.048691
  FORCE total and by dimension   18.163854    4.257935
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.298377  see above
  kinetic energy EKIN   =        12.152273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.146104 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2544: real time      0.2898
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135966.11 KBytes
  max/ min on nodes  :       7023.16       4291.61

    ORTHCH:  cpu time      0.2851: real time      0.2872
     LOOP+:  cpu time     11.7468: real time     11.8902


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7183: real time      3.7490
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8812: real time      3.9133

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3061507E-02  (-0.1958366E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9316998 magnetization 

  free energy =  -0.181029528518E+04  energy without entropy=  -0.181029528518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0898
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2928: real time      0.2950
  RMM-DIIS:  cpu time      1.4626: real time      1.4756
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0110: real time      2.0281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1573833E-02  (-0.1648596E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9321516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5114
  0.5114

  free energy =  -0.181029685901E+04  energy without entropy=  -0.181029685901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2854: real time      0.2878
  RMM-DIIS:  cpu time      1.7974: real time      1.8189
    ORTHCH:  cpu time      0.1060: real time      0.1066
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3521: real time      2.3778

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3528595E-03  (-0.3570387E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9324428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7496
  0.7496  0.7496

  free energy =  -0.181029721187E+04  energy without entropy=  -0.181029721187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0333: real time      0.0334
    EDDIAG:  cpu time      0.3682: real time      0.3708
  RMM-DIIS:  cpu time      1.1973: real time      1.2084
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7367: real time      1.7518

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.1773189E-04  (-0.4198425E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9324428 magnetization 

  free energy =  -0.181029722960E+04  energy without entropy=  -0.181029722960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8032: real time      0.8089
    FORCOR:  cpu time      0.1230: real time      0.1236
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.29722960 eV

  energy  without entropy=    -1810.29722960  energy(sigma->0) =    -1810.29722960
 
 d Force =-0.1552928E-02[-0.606E-01, 0.575E-01]  d Energy =-0.1147488E-02-0.405E-03
 d Force = 0.1251386E+01[ 0.971E+00, 0.153E+01]  d Ewald  = 0.1251546E+01-0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.518266    1.052267
  FORCE total and by dimension   18.225803    4.172485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.297230  see above
  kinetic energy EKIN   =        12.150864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.146366 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2616: real time      0.2756
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135981.17 KBytes
  max/ min on nodes  :       7020.56       4293.72

    ORTHCH:  cpu time      0.2879: real time      0.2902
     LOOP+:  cpu time     11.7916: real time     11.9125


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8055: real time      3.8387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9677: real time      4.0024

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2391666E-01  (-0.2270274E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9328447 magnetization 

  free energy =  -0.181027329521E+04  energy without entropy=  -0.181027329521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2904: real time      0.2926
  RMM-DIIS:  cpu time      1.4669: real time      1.4794
    ORTHCH:  cpu time      0.1080: real time      0.1086
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0290: real time      2.0456

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1834736E-02  (-0.1898968E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9328216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5305
  0.5305

  free energy =  -0.181027512995E+04  energy without entropy=  -0.181027512995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.7459: real time      1.7620
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2611: real time      2.2811

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4622181E-03  (-0.4637572E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9327231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  0.7535  0.7535

  free energy =  -0.181027559216E+04  energy without entropy=  -0.181027559216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.2308: real time      1.2415
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6718: real time      1.6862

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2746159E-04  (-0.4576895E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9327231 magnetization 

  free energy =  -0.181027561963E+04  energy without entropy=  -0.181027561963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8031: real time      0.8090
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.27561963 eV

  energy  without entropy=    -1810.27561963  energy(sigma->0) =    -1810.27561963
 
 d Force =-0.2199447E-01[-0.805E-01, 0.365E-01]  d Energy =-0.2160998E-01-0.384E-03
 d Force = 0.1159954E+01[ 0.880E+00, 0.144E+01]  d Ewald  = 0.1160105E+01-0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.410552    1.057609
  FORCE total and by dimension   18.318331    4.068842
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.275620  see above
  kinetic energy EKIN   =        12.129094
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.146526 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2553: real time      0.2775
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135991.70 KBytes
  max/ min on nodes  :       7020.64       4295.86

    ORTHCH:  cpu time      0.2906: real time      0.2930
     LOOP+:  cpu time     11.7379: real time     11.8629


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      4.0283: real time      4.0615
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1924: real time      4.2271

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4146663E-01  (-0.2888978E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9338356 magnetization 

  free energy =  -0.181023412553E+04  energy without entropy=  -0.181023412553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2933: real time      0.2958
  RMM-DIIS:  cpu time      1.4666: real time      1.4792
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9926: real time      2.0094

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1962522E-02  (-0.2008228E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9340585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5917
  0.5917

  free energy =  -0.181023608806E+04  energy without entropy=  -0.181023608806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.7363: real time      1.7518
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2538: real time      2.2733

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4720764E-03  (-0.4687324E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9341367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024  0.7024

  free energy =  -0.181023656013E+04  energy without entropy=  -0.181023656013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.2392: real time      1.2504
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6786: real time      1.6947

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3513073E-04  (-0.4820199E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9341367 magnetization 

  free energy =  -0.181023659526E+04  energy without entropy=  -0.181023659526E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0470: real time      0.0477
    FORNL :  cpu time      0.8021: real time      0.8080
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.23659526 eV

  energy  without entropy=    -1810.23659526  energy(sigma->0) =    -1810.23659526
 
 d Force =-0.3935269E-01[-0.971E-01, 0.184E-01]  d Energy =-0.3902436E-01-0.328E-03
 d Force = 0.1071986E+01[ 0.795E+00, 0.135E+01]  d Ewald  = 0.1072133E+01-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.1060


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.285475    1.064135
  FORCE total and by dimension   18.431350    3.950620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.236595  see above
  kinetic energy EKIN   =        12.090020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.146575 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2572: real time      0.2936
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135981.99 KBytes
  max/ min on nodes  :       7018.60       4298.45

    ORTHCH:  cpu time      0.2880: real time      0.2902
     LOOP+:  cpu time     11.9064: real time     12.0576


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7792: real time      3.8099
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9409: real time      3.9731

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5465729E-01  (-0.2802873E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9359791 magnetization 

  free energy =  -0.181018190284E+04  energy without entropy=  -0.181018190284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0200: real time      0.0200
    EDDIAG:  cpu time      0.2914: real time      0.2937
  RMM-DIIS:  cpu time      1.4647: real time      1.4770
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9914: real time      2.0078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1862375E-02  (-0.1913951E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9354613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.181018376522E+04  energy without entropy=  -0.181018376522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2840: real time      0.2864
  RMM-DIIS:  cpu time      1.7273: real time      1.7427
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2444: real time      2.2638

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4108606E-03  (-0.4044794E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9350974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705  0.6705

  free energy =  -0.181018417608E+04  energy without entropy=  -0.181018417608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0196: real time      0.0196
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.2254: real time      1.2361
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6666: real time      1.6810

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3986590E-04  (-0.4617213E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9350974 magnetization 

  free energy =  -0.181018421594E+04  energy without entropy=  -0.181018421594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8043: real time      0.8102
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.18421594 eV

  energy  without entropy=    -1810.18421594  energy(sigma->0) =    -1810.18421594
 
 d Force =-0.5279046E-01[-0.110E+00, 0.406E-02]  d Energy =-0.5237932E-01-0.411E-03
 d Force = 0.9927774E+00[ 0.720E+00, 0.127E+01]  d Ewald  = 0.9929225E+00-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.1006


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.303844    1.070969
  FORCE total and by dimension   18.549722    3.820672
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.184216  see above
  kinetic energy EKIN   =        12.037533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.146683 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2556: real time      0.2926
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135976.23 KBytes
  max/ min on nodes  :       7016.07       4298.01

    ORTHCH:  cpu time      0.2859: real time      0.2882
     LOOP+:  cpu time     11.6304: real time     11.7726


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8390: real time      3.8711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0024: real time      4.0360

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6385889E-01  (-0.1882547E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9367919 magnetization 

  free energy =  -0.181012031719E+04  energy without entropy=  -0.181012031719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2909: real time      0.2931
  RMM-DIIS:  cpu time      1.4641: real time      1.4771
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9902: real time      2.0071

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1716741E-02  (-0.1770690E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9368729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6576
  0.6576

  free energy =  -0.181012203393E+04  energy without entropy=  -0.181012203393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.7294: real time      1.7445
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0992: real time      0.0997
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2677: real time      2.2869

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4207258E-03  (-0.4204359E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9369784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  0.5556  0.5556

  free energy =  -0.181012245466E+04  energy without entropy=  -0.181012245466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1235: real time      0.1244
    SETDIJ:  cpu time      0.0220: real time      0.0221
    EDDIAG:  cpu time      0.3320: real time      0.3350
  RMM-DIIS:  cpu time      1.1845: real time      1.1955
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7349: real time      1.7503

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.3444662E-04  (-0.4088849E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9369784 magnetization 

  free energy =  -0.181012248910E+04  energy without entropy=  -0.181012248910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8014: real time      0.8073
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.12248910 eV

  energy  without entropy=    -1810.12248910  energy(sigma->0) =    -1810.12248910
 
 d Force =-0.6212193E-01[-0.118E+00,-0.604E-02]  d Energy =-0.6172684E-01-0.395E-03
 d Force = 0.9260815E+00[ 0.658E+00, 0.119E+01]  d Ewald  = 0.9262231E+00-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.326309    1.077591
  FORCE total and by dimension   18.664426    3.685156
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.122489  see above
  kinetic energy EKIN   =        11.975715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.146774 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   312.345
 mean temperature <T/S>/<1/S>  :   312.345

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2675: real time      0.3139
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135983.80 KBytes
  max/ min on nodes  :       7013.74       4297.19

    ORTHCH:  cpu time      0.2861: real time      0.2886
     LOOP+:  cpu time     11.7884: real time     11.9363


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0661
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6846: real time      3.7164
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8487: real time      3.8820

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6918531E-01  (-0.2675735E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9394499 magnetization 

  free energy =  -0.181005326934E+04  energy without entropy=  -0.181005326934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4678: real time      1.4808
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9936: real time      2.0108

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1757454E-02  (-0.1809132E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9387303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5389
  0.5389

  free energy =  -0.181005502679E+04  energy without entropy=  -0.181005502679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1131: real time      0.1140
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.7812: real time      1.7968
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3445: real time      2.3642

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4021454E-03  (-0.4016962E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9382549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270  0.6270

  free energy =  -0.181005542894E+04  energy without entropy=  -0.181005542894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.2320: real time      1.2427
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6697: real time      1.6840

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.3065920E-04  (-0.4269755E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9382549 magnetization 

  free energy =  -0.181005545960E+04  energy without entropy=  -0.181005545960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8025: real time      0.8085
    FORCOR:  cpu time      0.1248: real time      0.1255
    FORHAR:  cpu time      0.0610: real time      0.0613
    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  =     -1810.05545960 eV

  energy  without entropy=    -1810.05545960  energy(sigma->0) =    -1810.05545960
 
 d Force =-0.6746700E-01[-0.123E+00,-0.122E-01]  d Energy =-0.6702950E-01-0.437E-03
 d Force = 0.8739292E+00[ 0.611E+00, 0.114E+01]  d Ewald  = 0.8740590E+00-0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.1048


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.267391    1.083448
  FORCE total and by dimension   18.765878    3.542066
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.055460  see above
  kinetic energy EKIN   =        11.908536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.146924 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2561: real time      0.2903
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135983.77 KBytes
  max/ min on nodes  :       7012.66       4297.16

    ORTHCH:  cpu time      0.2854: real time      0.2876
     LOOP+:  cpu time     11.6440: real time     11.7915


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8395: real time      3.8728
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.0051: real time      4.0398

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7075466E-01  (-0.2488900E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9405356 magnetization 

  free energy =  -0.180998467428E+04  energy without entropy=  -0.180998467428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0999
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2926: real time      0.2951
  RMM-DIIS:  cpu time      1.4653: real time      1.4779
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0245: real time      2.0413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1644597E-02  (-0.1719550E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9405316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  0.5579

  free energy =  -0.180998631888E+04  energy without entropy=  -0.180998631888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2843: real time      0.2866
  RMM-DIIS:  cpu time      1.7557: real time      1.7708
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2725: real time      2.2917

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3838344E-03  (-0.3842827E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9406481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  0.7391  0.7391

  free energy =  -0.180998670272E+04  energy without entropy=  -0.180998670272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.2064: real time      1.2173
    ORTHCH:  cpu time      0.0727: real time      0.0732
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6472: real time      1.6617

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2515149E-04  (-0.4245644E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9406481 magnetization 

  free energy =  -0.180998672787E+04  energy without entropy=  -0.180998672787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8100: real time      0.8159
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.98672787 eV

  energy  without entropy=    -1809.98672787  energy(sigma->0) =    -1809.98672787
 
 d Force =-0.6906170E-01[-0.124E+00,-0.144E-01]  d Energy =-0.6873173E-01-0.330E-03
 d Force = 0.8373284E+00[ 0.580E+00, 0.109E+01]  d Ewald  = 0.8374311E+00-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.125356    1.088499
  FORCE total and by dimension   18.853359    3.469130
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.986728  see above
  kinetic energy EKIN   =        11.839739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.146989 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2562: real time      0.2955
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135991.54 KBytes
  max/ min on nodes  :       7010.70       4297.56

    ORTHCH:  cpu time      0.2876: real time      0.2897
     LOOP+:  cpu time     11.7431: real time     11.8820


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      4.0005: real time      4.0331
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.1660: real time      4.2001

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6934085E-01  (-0.2017142E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9431074 magnetization 

  free energy =  -0.180991736186E+04  energy without entropy=  -0.180991736186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0886
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2953: real time      0.2977
  RMM-DIIS:  cpu time      1.4704: real time      1.4829
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0203: real time      2.0370

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1757140E-02  (-0.1822578E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9423916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  0.5802

  free energy =  -0.180991911900E+04  energy without entropy=  -0.180991911900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2818: real time      0.2843
  RMM-DIIS:  cpu time      1.7404: real time      1.7554
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2569: real time      2.2761

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4462054E-03  (-0.4507589E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9419128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6857
  0.6857  0.6857

  free energy =  -0.180991956521E+04  energy without entropy=  -0.180991956521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2849: real time      0.2873
  RMM-DIIS:  cpu time      1.1894: real time      1.2002
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6307: real time      1.6451

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.2414520E-04  (-0.4166519E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9419128 magnetization 

  free energy =  -0.180991958935E+04  energy without entropy=  -0.180991958935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0749
    FORLOC:  cpu time      0.0471: real time      0.0472
    FORNL :  cpu time      0.8022: real time      0.8083
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.91958935 eV

  energy  without entropy=    -1809.91958935  energy(sigma->0) =    -1809.91958935
 
 d Force =-0.6745584E-01[-0.122E+00,-0.132E-01]  d Energy =-0.6713852E-01-0.317E-03
 d Force = 0.8162374E+00[ 0.564E+00, 0.107E+01]  d Ewald  = 0.8163093E+00-0.719E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0912


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.903361    1.092932
  FORCE total and by dimension   18.930143    3.402347
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.919589  see above
  kinetic energy EKIN   =        11.772532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147058 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2550: real time      0.2969
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135985.21 KBytes
  max/ min on nodes  :       7009.49       4296.62

    ORTHCH:  cpu time      0.2845: real time      0.2866
     LOOP+:  cpu time     11.8535: real time     11.9944


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8423: real time      3.8758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.0055: real time      4.0405

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6456170E-01  (-0.2830574E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9442339 magnetization 

  free energy =  -0.180985500350E+04  energy without entropy=  -0.180985500350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0687
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2916: real time      0.2940
  RMM-DIIS:  cpu time      1.4680: real time      1.4807
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9952: real time      2.0121

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1719212E-02  (-0.1767715E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9442732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.180985672271E+04  energy without entropy=  -0.180985672271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.7245: real time      1.7395
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2399: real time      2.2591

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3969228E-03  (-0.3967835E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9443044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924  0.6924

  free energy =  -0.180985711964E+04  energy without entropy=  -0.180985711964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.2158: real time      1.2265
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6541: real time      1.6683

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2978648E-04  (-0.4278772E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9443044 magnetization 

  free energy =  -0.180985714942E+04  energy without entropy=  -0.180985714942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0478
    FORNL :  cpu time      0.7974: real time      0.8032
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0607: real time      0.0609
    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  =     -1809.85714942 eV

  energy  without entropy=    -1809.85714942  energy(sigma->0) =    -1809.85714942
 
 d Force =-0.6274240E-01[-0.116E+00,-0.923E-02]  d Energy =-0.6243993E-01-0.302E-03
 d Force = 0.8104846E+00[ 0.564E+00, 0.106E+01]  d Ewald  = 0.8105131E+00-0.285E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.1021


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.609630    1.096923
  FORCE total and by dimension   18.999271    3.282953
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.857149  see above
  kinetic energy EKIN   =        11.710031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147118 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.2558: real time      0.2891
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135980.77 KBytes
  max/ min on nodes  :       7005.98       4298.31

    ORTHCH:  cpu time      0.2886: real time      0.2908
     LOOP+:  cpu time     11.6774: real time     11.8203


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0680
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7640: real time      3.7957
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9319: real time      3.9650

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5637194E-01  (-0.1937343E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9470605 magnetization 

  free energy =  -0.180980074769E+04  energy without entropy=  -0.180980074769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2916: real time      0.2939
  RMM-DIIS:  cpu time      1.4682: real time      1.4810
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9951: real time      2.0119

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1492173E-02  (-0.1558625E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9461983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.180980223987E+04  energy without entropy=  -0.180980223987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.7094: real time      1.7248
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2248: real time      2.2442

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3187672E-03  (-0.3218761E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9456280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578  0.6578

  free energy =  -0.180980255863E+04  energy without entropy=  -0.180980255863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.2513: real time      1.2635
    ORTHCH:  cpu time      0.0731: real time      0.0737
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6955: real time      1.7115

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.2522808E-04  (-0.3880444E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9456280 magnetization 

  free energy =  -0.180980258386E+04  energy without entropy=  -0.180980258386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8010: real time      0.8070
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1809.80258386 eV

  energy  without entropy=    -1809.80258386  energy(sigma->0) =    -1809.80258386
 
 d Force =-0.5485365E-01[-0.108E+00,-0.188E-02]  d Energy =-0.5456556E-01-0.288E-03
 d Force = 0.8194137E+00[ 0.578E+00, 0.106E+01]  d Ewald  = 0.8193912E+00 0.225E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.771128    1.100567
  FORCE total and by dimension   19.062383    3.122344
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.802584  see above
  kinetic energy EKIN   =        11.655411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147173 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.2548: real time      0.2949
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135978.77 KBytes
  max/ min on nodes  :       7005.01       4299.98

    ORTHCH:  cpu time      0.2838: real time      0.2860
     LOOP+:  cpu time     11.6287: real time     11.7692


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6695: real time      3.7011
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8365: real time      3.8696

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4532901E-01  (-0.1338916E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9475370 magnetization 

  free energy =  -0.180975722962E+04  energy without entropy=  -0.180975722962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0721
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2925: real time      0.2948
  RMM-DIIS:  cpu time      1.4668: real time      1.4792
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9928: real time      2.0140

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1356183E-02  (-0.1405237E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9476697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5706
  0.5706

  free energy =  -0.180975858580E+04  energy without entropy=  -0.180975858580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.7690: real time      1.7843
    ORTHCH:  cpu time      0.0846: real time      0.0852
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3012: real time      2.3206

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3195218E-03  (-0.3247140E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9478917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115  0.6115

  free energy =  -0.180975890532E+04  energy without entropy=  -0.180975890532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0955: real time      0.0963
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.1826: real time      1.1930
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6502: real time      1.6642

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.2082650E-04  (-0.3417059E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9478917 magnetization 

  free energy =  -0.180975892615E+04  energy without entropy=  -0.180975892615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8023: real time      0.8080
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.75892615 eV

  energy  without entropy=    -1809.75892615  energy(sigma->0) =    -1809.75892615
 
 d Force =-0.4386830E-01[-0.962E-01, 0.842E-02]  d Energy =-0.4365771E-01-0.211E-03
 d Force = 0.8418922E+00[ 0.606E+00, 0.108E+01]  d Ewald  = 0.8418074E+00 0.848E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.316433    1.103538
  FORCE total and by dimension   19.113846    3.545115
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.758926  see above
  kinetic energy EKIN   =        11.611762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147164 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.2550: real time      0.2990
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135968.09 KBytes
  max/ min on nodes  :       7003.41       4300.47

    ORTHCH:  cpu time      0.2896: real time      0.2919
     LOOP+:  cpu time     11.5662: real time     11.7133


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6929: real time      3.7226
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0776: real time      0.0781
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8595: real time      3.8907

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3111890E-01  (-0.2077099E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9504199 magnetization 

  free energy =  -0.180972778642E+04  energy without entropy=  -0.180972778642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0687
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.3423: real time      0.3454
  RMM-DIIS:  cpu time      1.4694: real time      1.4824
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0455: real time      2.0641

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1430606E-02  (-0.1509071E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9493972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5307
  0.5307

  free energy =  -0.180972921702E+04  energy without entropy=  -0.180972921702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0955
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7769: real time      1.7920
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3218: real time      2.3410

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3323597E-03  (-0.3364056E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9487546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  0.7231  0.7231

  free energy =  -0.180972954938E+04  energy without entropy=  -0.180972954938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2836: real time      0.2858
  RMM-DIIS:  cpu time      1.1695: real time      1.1798
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6104: real time      1.6241

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1223983E-04  (-0.3912433E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9487546 magnetization 

  free energy =  -0.180972956162E+04  energy without entropy=  -0.180972956162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8012: real time      0.8071
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0710: real time      0.0713
    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  =     -1809.72956162 eV

  energy  without entropy=    -1809.72956162  energy(sigma->0) =    -1809.72956162
 
 d Force =-0.2955210E-01[-0.809E-01, 0.218E-01]  d Energy =-0.2936453E-01-0.188E-03
 d Force = 0.8756564E+00[ 0.644E+00, 0.111E+01]  d Ewald  = 0.8755123E+00 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.780152    1.105659
  FORCE total and by dimension   19.150581    3.987596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.729562  see above
  kinetic energy EKIN   =        11.582396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147166 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.2524: real time      0.2921
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135956.57 KBytes
  max/ min on nodes  :       7001.95       4300.50

    ORTHCH:  cpu time      0.2873: real time      0.2895
     LOOP+:  cpu time     11.6293: real time     11.7673


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.7644: real time      3.7949
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1001: real time      0.1006
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9542: real time      3.9864

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1363424E-01  (-0.1862483E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9499226 magnetization 

  free energy =  -0.180971591515E+04  energy without entropy=  -0.180971591515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0687
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3811: real time      0.3838
  RMM-DIIS:  cpu time      1.4647: real time      1.4771
    ORTHCH:  cpu time      0.0694: real time      0.0699
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0777: real time      2.0962

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1326046E-02  (-0.1400062E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9502260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5157
  0.5157

  free energy =  -0.180971724119E+04  energy without entropy=  -0.180971724119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0923
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.7295: real time      1.7444
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2683: real time      2.2874

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3379062E-03  (-0.3440624E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9505524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7404
  0.7404  0.7404

  free energy =  -0.180971757910E+04  energy without entropy=  -0.180971757910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.1564: real time      1.1667
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5961: real time      1.6100

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.9932002E-05  (-0.3791120E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9505524 magnetization 

  free energy =  -0.180971758903E+04  energy without entropy=  -0.180971758903E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8017: real time      0.8074
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.71758903 eV

  energy  without entropy=    -1809.71758903  energy(sigma->0) =    -1809.71758903
 
 d Force =-0.1212890E-01[-0.628E-01, 0.385E-01]  d Energy =-0.1197259E-01-0.156E-03
 d Force = 0.9173369E+00[ 0.689E+00, 0.115E+01]  d Ewald  = 0.9171430E+00 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.1023


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.131735    1.106087
  FORCE total and by dimension   19.157988    4.328402
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.717589  see above
  kinetic energy EKIN   =        11.570389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147200 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.2568: real time      0.2913
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135953.48 KBytes
  max/ min on nodes  :       7000.52       4304.53

    ORTHCH:  cpu time      0.2861: real time      0.2883
     LOOP+:  cpu time     11.6832: real time     11.8237


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0675
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time      3.7000: real time      3.7303
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8647: real time      3.8967

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6162098E-02  (-0.2325867E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9520844 magnetization 

  free energy =  -0.180972374120E+04  energy without entropy=  -0.180972374120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0196: real time      0.0196
    EDDIAG:  cpu time      0.3302: real time      0.3326
  RMM-DIIS:  cpu time      1.4715: real time      1.4842
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0375: real time      2.0544

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1338222E-02  (-0.1399736E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9513584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5343
  0.5343

  free energy =  -0.180972507942E+04  energy without entropy=  -0.180972507942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.7136: real time      1.7291
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2270: real time      2.2465

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3124018E-03  (-0.3166368E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9508014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6900
  0.6900  0.6900

  free energy =  -0.180972539182E+04  energy without entropy=  -0.180972539182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0195: real time      0.0198
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.1714: real time      1.1823
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6107: real time      1.6254

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.1321181E-04  (-0.3622831E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9508014 magnetization 

  free energy =  -0.180972540503E+04  energy without entropy=  -0.180972540503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8000: real time      0.8060
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.72540503 eV

  energy  without entropy=    -1809.72540503  energy(sigma->0) =    -1809.72540503
 
 d Force = 0.7645100E-02[-0.424E-01, 0.577E-01]  d Energy = 0.7816002E-02-0.171E-03
 d Force = 0.9615143E+00[ 0.734E+00, 0.119E+01]  d Ewald  = 0.9612883E+00 0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.350247    1.104462
  FORCE total and by dimension   19.129836    4.546202
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.725405  see above
  kinetic energy EKIN   =        11.578066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147339 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2571: real time      0.2996
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135952.66 KBytes
  max/ min on nodes  :       6999.94       4305.69

    ORTHCH:  cpu time      0.2838: real time      0.2861
     LOOP+:  cpu time     11.5200: real time     11.6610


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7319: real time      3.7628
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8963: real time      3.9288

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2712504E-01  (-0.1897006E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9509146 magnetization 

  free energy =  -0.180975251686E+04  energy without entropy=  -0.180975251686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2873: real time      0.2896
  RMM-DIIS:  cpu time      1.4772: real time      1.4903
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9988: real time      2.0158

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1202141E-02  (-0.1245615E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9515397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971

  free energy =  -0.180975371901E+04  energy without entropy=  -0.180975371901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.7273: real time      1.7427
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2444: real time      2.2641

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3165781E-03  (-0.3188718E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9520096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6508
  0.6508  0.6508

  free energy =  -0.180975403558E+04  energy without entropy=  -0.180975403558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2838
  RMM-DIIS:  cpu time      1.1100: real time      1.1200
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5478: real time      1.5622

 eigenvalue-minimisations  :  1085
 total energy-change (2. order) :-0.1866829E-04  (-0.3117962E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9520096 magnetization 

  free energy =  -0.180975405425E+04  energy without entropy=  -0.180975405425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8899: real time      0.8995
    FORCOR:  cpu time      0.1253: real time      0.1260
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.75405425 eV

  energy  without entropy=    -1809.75405425  energy(sigma->0) =    -1809.75405425
 
 d Force = 0.2853424E-01[-0.213E-01, 0.783E-01]  d Energy = 0.2864922E-01-0.115E-03
 d Force = 0.1001560E+01[ 0.774E+00, 0.123E+01]  d Ewald  = 0.1001304E+01 0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0980


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.421511    1.100070
  FORCE total and by dimension   19.053767    4.625380
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.754054  see above
  kinetic energy EKIN   =        11.606517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147537 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   302.299
 mean temperature <T/S>/<1/S>  :   302.299

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2680: real time      0.3040
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135951.78 KBytes
  max/ min on nodes  :       7002.22       4306.06

    ORTHCH:  cpu time      0.2873: real time      0.2896
     LOOP+:  cpu time     11.5727: real time     11.7177


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6003: real time      3.6299
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7631: real time      3.7943

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4753012E-01  (-0.1662482E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9523414 magnetization 

  free energy =  -0.180980156571E+04  energy without entropy=  -0.180980156571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0707
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2894: real time      0.2918
  RMM-DIIS:  cpu time      1.4589: real time      1.4714
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9857: real time      2.0036

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1160312E-02  (-0.1233616E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9518376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023

  free energy =  -0.180980272602E+04  energy without entropy=  -0.180980272602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0712
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.7152: real time      1.7307
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2320: real time      2.2556

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.2923490E-03  (-0.2935866E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9514876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621  0.6621

  free energy =  -0.180980301837E+04  energy without entropy=  -0.180980301837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2809: real time      0.2831
  RMM-DIIS:  cpu time      1.1342: real time      1.1542
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5724: real time      1.5960

 eigenvalue-minimisations  :  1081
 total energy-change (2. order) :-0.1806925E-04  (-0.3094438E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9514876 magnetization 

  free energy =  -0.180980303644E+04  energy without entropy=  -0.180980303644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8037: real time      0.8095
    FORCOR:  cpu time      0.1249: real time      0.1254
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.80303644 eV

  energy  without entropy=    -1809.80303644  energy(sigma->0) =    -1809.80303644
 
 d Force = 0.4884417E-01[-0.109E-02, 0.988E-01]  d Energy = 0.4898219E-01-0.138E-03
 d Force = 0.1029696E+01[ 0.799E+00, 0.126E+01]  d Ewald  = 0.1029425E+01 0.271E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.344529    1.093301
  FORCE total and by dimension   18.936523    4.562478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.803036  see above
  kinetic energy EKIN   =        11.655164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.147873 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3071: real time      0.3251
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135956.47 KBytes
  max/ min on nodes  :       7003.41       4308.52

    ORTHCH:  cpu time      0.3188: real time      0.3211
     LOOP+:  cpu time     11.4486: real time     11.5775


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.5998: real time      3.6310
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0754
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.7661: real time      3.7989

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.6562316E-01  (-0.1436553E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9501522 magnetization 

  free energy =  -0.180986864153E+04  energy without entropy=  -0.180986864153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2891: real time      0.2913
  RMM-DIIS:  cpu time      1.5033: real time      1.5167
    ORTHCH:  cpu time      0.0991: real time      0.0996
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0534: real time      2.0708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1119001E-02  (-0.1172131E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9512203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813

  free energy =  -0.180986976053E+04  energy without entropy=  -0.180986976053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.7214: real time      1.7362
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2387: real time      2.2583

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2828245E-03  (-0.2842671E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9518884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353  0.6353

  free energy =  -0.180987004335E+04  energy without entropy=  -0.180987004335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1050: real time      0.1059
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2855: real time      0.2877
  RMM-DIIS:  cpu time      1.1876: real time      1.1978
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6686: real time      1.6824

 eigenvalue-minimisations  :  1079
 total energy-change (2. order) :-0.2128592E-04  (-0.3026877E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9518884 magnetization 

  free energy =  -0.180987006464E+04  energy without entropy=  -0.180987006464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0755
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8037: real time      0.8093
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.87006464 eV

  energy  without entropy=    -1809.87006464  energy(sigma->0) =    -1809.87006464
 
 d Force = 0.6686561E-01[ 0.164E-01, 0.117E+00]  d Energy = 0.6702820E-01-0.163E-03
 d Force = 0.1038515E+01[ 0.804E+00, 0.127E+01]  d Ewald  = 0.1038224E+01 0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: 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     5.130260    1.084524
  FORCE total and by dimension   18.784509    4.363212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.870065  see above
  kinetic energy EKIN   =        11.721734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.148330 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.2595: real time      0.2729
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135951.66 KBytes
  max/ min on nodes  :       7001.52       4309.22

    ORTHCH:  cpu time      0.2881: real time      0.2902
     LOOP+:  cpu time     11.5203: real time     11.6447


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0684
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7063: real time      3.7387
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8738: real time      3.9076

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7973155E-01  (-0.1571911E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9511877 magnetization 

  free energy =  -0.180994977491E+04  energy without entropy=  -0.180994977491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2895: real time      0.2917
  RMM-DIIS:  cpu time      1.5348: real time      1.5508
    ORTHCH:  cpu time      0.0976: real time      0.1012
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0871: real time      2.1102

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1206860E-02  (-0.1284357E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9508503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6234
  0.6234

  free energy =  -0.180995098177E+04  energy without entropy=  -0.180995098177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.1014
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3186: real time      0.3210
  RMM-DIIS:  cpu time      1.7303: real time      1.7453
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3162: real time      2.3365

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3193678E-03  (-0.3231095E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9505796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440  0.6440

  free energy =  -0.180995130113E+04  energy without entropy=  -0.180995130113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0899
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.1029: real time      1.1127
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5646: real time      1.5779

 eigenvalue-minimisations  :  1074
 total energy-change (2. order) :-0.1490831E-04  (-0.3209015E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9505796 magnetization 

  free energy =  -0.180995131604E+04  energy without entropy=  -0.180995131604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8023: real time      0.8082
    FORCOR:  cpu time      0.1241: real time      0.1246
    FORHAR:  cpu time      0.0618: real time      0.0620
    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  =     -1809.95131604 eV

  energy  without entropy=    -1809.95131604  energy(sigma->0) =    -1809.95131604
 
 d Force = 0.8107029E-01[ 0.297E-01, 0.132E+00]  d Energy = 0.8125140E-01-0.181E-03
 d Force = 0.1021704E+01[ 0.781E+00, 0.126E+01]  d Ewald  = 0.1021402E+01 0.302E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.800805    1.074730
  FORCE total and by dimension   18.614872    4.042701
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.951316  see above
  kinetic energy EKIN   =        11.802444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.148872 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2576: real time      0.2739
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135949.79 KBytes
  max/ min on nodes  :       7000.15       4312.21

    ORTHCH:  cpu time      0.2867: real time      0.2889
     LOOP+:  cpu time     11.6300: real time     11.7519


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0693
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6271: real time      3.6578
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0768: real time      0.0772
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7947: real time      3.8270

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8891591E-01  (-0.2528522E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9479267 magnetization 

  free energy =  -0.181004021704E+04  energy without entropy=  -0.181004021704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3635: real time      0.3702
  RMM-DIIS:  cpu time      1.4677: real time      1.4801
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0652: real time      2.0859

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1361952E-02  (-0.1439639E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9494578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.5708

  free energy =  -0.181004157900E+04  energy without entropy=  -0.181004157900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1009: real time      0.1018
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7191: real time      1.7334
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2706: real time      2.2891

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3258769E-03  (-0.3272713E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9504108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298  0.7298

  free energy =  -0.181004190487E+04  energy without entropy=  -0.181004190487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0197
    EDDIAG:  cpu time      0.2811: real time      0.2845
  RMM-DIIS:  cpu time      1.1724: real time      1.1868
    ORTHCH:  cpu time      0.0701: real time      0.0726
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6095: real time      1.6310

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.1748116E-04  (-0.3778689E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9504108 magnetization 

  free energy =  -0.181004192235E+04  energy without entropy=  -0.181004192235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8019: real time      0.8076
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.04192235 eV

  energy  without entropy=    -1810.04192235  energy(sigma->0) =    -1810.04192235
 
 d Force = 0.9046886E-01[ 0.380E-01, 0.143E+00]  d Energy = 0.9060631E-01-0.137E-03
 d Force = 0.9753152E+00[ 0.728E+00, 0.122E+01]  d Ewald  = 0.9749958E+00 0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: 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     4.385373    1.064937
  FORCE total and by dimension   18.445256    3.621025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.041922  see above
  kinetic energy EKIN   =        11.892525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.149398 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.2518: real time      0.2912
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135942.47 KBytes
  max/ min on nodes  :       6998.29       4311.45

    ORTHCH:  cpu time      0.2864: real time      0.2885
     LOOP+:  cpu time     11.5187: real time     11.6654


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.6402: real time      3.6696
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8069: real time      3.8378

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9320169E-01  (-0.1550581E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9483259 magnetization 

  free energy =  -0.181013510656E+04  energy without entropy=  -0.181013510656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0985
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3599: real time      0.3624
  RMM-DIIS:  cpu time      1.4905: real time      1.5030
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1153: real time      2.1321

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1368718E-02  (-0.1458862E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9485749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5635
  0.5635

  free energy =  -0.181013647528E+04  energy without entropy=  -0.181013647528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.7430: real time      1.7581
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2588: real time      2.2777

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3944913E-03  (-0.4005428E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9484564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7259
  0.7259  0.7259

  free energy =  -0.181013686977E+04  energy without entropy=  -0.181013686977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2830: real time      0.2886
  RMM-DIIS:  cpu time      1.1446: real time      1.1547
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5850: real time      1.6018

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.9985015E-05  (-0.3780748E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9484564 magnetization 

  free energy =  -0.181013687975E+04  energy without entropy=  -0.181013687975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8024: real time      0.8082
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.13687975 eV

  energy  without entropy=    -1810.13687975  energy(sigma->0) =    -1810.13687975
 
 d Force = 0.9484390E-01[ 0.415E-01, 0.148E+00]  d Energy = 0.9495740E-01-0.114E-03
 d Force = 0.8978201E+00[ 0.644E+00, 0.115E+01]  d Ewald  = 0.8974848E+00 0.335E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     3.922339    1.055877
  FORCE total and by dimension   18.288331    3.363641
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.136880  see above
  kinetic energy EKIN   =        11.986987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.149893 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.2533: real time      0.2963
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135938.22 KBytes
  max/ min on nodes  :       6997.87       4311.12

    ORTHCH:  cpu time      0.2855: real time      0.2877
     LOOP+:  cpu time     11.5487: real time     11.6895


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0829
    SETDIJ:  cpu time      0.0219: real time      0.0220
     EDDAV:  cpu time      3.9254: real time      4.6528
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0771: real time      0.0775
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.1098: real time      4.8389

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9281327E-01  (-0.2000869E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9450427 magnetization 

  free energy =  -0.181022968304E+04  energy without entropy=  -0.181022968304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2890: real time      0.2912
  RMM-DIIS:  cpu time      1.4601: real time      1.4725
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9833: real time      1.9998

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1358249E-02  (-0.1423676E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9467674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.181023104129E+04  energy without entropy=  -0.181023104129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2806: real time      0.2829
  RMM-DIIS:  cpu time      1.7325: real time      1.7476
    ORTHCH:  cpu time      0.0728: real time      0.0732
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2505: real time      2.2696

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3438150E-03  (-0.3465348E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9477871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  0.7114  0.7114

  free energy =  -0.181023138510E+04  energy without entropy=  -0.181023138510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.3927
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.2415: real time      1.2521
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6808: real time      2.0197

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.1555386E-04  (-0.3601586E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9477871 magnetization 

  free energy =  -0.181023140066E+04  energy without entropy=  -0.181023140066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.8020: real time      0.8077
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.23140066 eV

  energy  without entropy=    -1810.23140066  energy(sigma->0) =    -1810.23140066
 
 d Force = 0.9442236E-01[ 0.402E-01, 0.149E+00]  d Energy = 0.9452090E-01-0.985E-04
 d Force = 0.7905928E+00[ 0.530E+00, 0.105E+01]  d Ewald  = 0.7902435E+00 0.349E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.906760    1.048166
  FORCE total and by dimension   18.154760    3.457656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.231401  see above
  kinetic energy EKIN   =        12.081059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.150341 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.2576: real time      0.2707
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135948.30 KBytes
  max/ min on nodes  :       6999.40       4312.41

    ORTHCH:  cpu time      0.3686: real time      0.3711
     LOOP+:  cpu time     11.8921: real time     13.0232


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0268: real time      0.0269
     EDDAV:  cpu time      3.7240: real time      3.7547
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8941: real time      3.9263

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8809944E-01  (-0.1616786E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9450634 magnetization 

  free energy =  -0.181031948454E+04  energy without entropy=  -0.181031948454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0888
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2897: real time      0.2924
  RMM-DIIS:  cpu time      1.5084: real time      1.5213
    ORTHCH:  cpu time      0.0998: real time      0.1021
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0999: real time      0.1012
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1121: real time      2.1322

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1306995E-02  (-0.1377329E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9454274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.6474

  free energy =  -0.181032079154E+04  energy without entropy=  -0.181032079154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.7305: real time      1.7454
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0766
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2470: real time      2.2671

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3351014E-03  (-0.3409060E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9454986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695  0.6695

  free energy =  -0.181032112664E+04  energy without entropy=  -0.181032112664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.1013
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2797: real time      0.2822
  RMM-DIIS:  cpu time      1.1548: real time      1.1648
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5912: real time      1.6404

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1437162E-04  (-0.3341130E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9454986 magnetization 

  free energy =  -0.181032114101E+04  energy without entropy=  -0.181032114101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.7976: real time      0.8037
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.32114101 eV

  energy  without entropy=    -1810.32114101  energy(sigma->0) =    -1810.32114101
 
 d Force = 0.8958439E-01[ 0.347E-01, 0.145E+00]  d Energy = 0.8974035E-01-0.156E-03
 d Force = 0.6570674E+00[ 0.391E+00, 0.923E+00]  d Ewald  = 0.6567129E+00 0.354E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.050531    1.042091
  FORCE total and by dimension   18.049545    3.537921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.321141  see above
  kinetic energy EKIN   =        12.170341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.150800 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2580: real time      0.2715
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135948.45 KBytes
  max/ min on nodes  :       6997.16       4310.94

    ORTHCH:  cpu time      0.2849: real time      0.2872
     LOOP+:  cpu time     11.6447: real time     11.7951


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      5.1548: real time      5.1905
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.1095: real time      0.1101
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      5.3610: real time      5.3983

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.7963783E-01  (-0.1928314E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9417263 magnetization 

  free energy =  -0.181040076447E+04  energy without entropy=  -0.181040076447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0818
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3178: real time      0.3203
  RMM-DIIS:  cpu time      1.5299: real time      1.5594
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0963: real time      2.1301

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1366161E-02  (-0.1437896E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9434889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679

  free energy =  -0.181040213063E+04  energy without entropy=  -0.181040213063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2835: real time      0.2859
  RMM-DIIS:  cpu time      1.7185: real time      1.7336
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2361: real time      2.2563

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3209381E-03  (-0.3231940E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9445565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317  0.6317

  free energy =  -0.181040245157E+04  energy without entropy=  -0.181040245157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0891
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2849
  RMM-DIIS:  cpu time      1.1665: real time      1.1767
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6284: real time      1.6422

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.2129457E-04  (-0.3582747E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9445565 magnetization 

  free energy =  -0.181040247286E+04  energy without entropy=  -0.181040247286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0470: real time      0.0472
    FORNL :  cpu time      0.8017: real time      0.8074
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.40247286 eV

  energy  without entropy=    -1810.40247286  energy(sigma->0) =    -1810.40247286
 
 d Force = 0.8120329E-01[ 0.259E-01, 0.137E+00]  d Energy = 0.8133185E-01-0.129E-03
 d Force = 0.5026172E+00[ 0.233E+00, 0.773E+00]  d Ewald  = 0.5022695E+00 0.348E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.209202    1.037414
  FORCE total and by dimension   17.968539    3.600956
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.402473  see above
  kinetic energy EKIN   =        12.251295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.151177 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2601: real time      0.2735
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135939.96 KBytes
  max/ min on nodes  :       6996.36       4309.23

    ORTHCH:  cpu time      0.2873: real time      0.2895
     LOOP+:  cpu time     13.1105: real time     13.2430


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7314: real time      3.7638
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0768: real time      0.0772
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8967: real time      3.9305

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6847377E-01  (-0.1620881E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9420781 magnetization 

  free energy =  -0.181047092534E+04  energy without entropy=  -0.181047092534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2913: real time      0.2936
  RMM-DIIS:  cpu time      1.5478: real time      1.5604
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0724: real time      2.0892

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1426566E-02  (-0.1537251E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9422514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.181047235191E+04  energy without entropy=  -0.181047235191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.7474: real time      1.7629
    ORTHCH:  cpu time      0.0715: real time      0.0721
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2663: real time      2.2858

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3876338E-03  (-0.3959047E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9421635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599  0.6599

  free energy =  -0.181047273954E+04  energy without entropy=  -0.181047273954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2824: real time      0.2849
  RMM-DIIS:  cpu time      1.1432: real time      1.1537
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5834: real time      1.5980

 eigenvalue-minimisations  :  1105
 total energy-change (2. order) :-0.1033100E-04  (-0.3743848E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9421635 magnetization 

  free energy =  -0.181047274987E+04  energy without entropy=  -0.181047274987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8035: real time      0.8096
    FORCOR:  cpu time      0.1253: real time      0.1260
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.47274987 eV

  energy  without entropy=    -1810.47274987  energy(sigma->0) =    -1810.47274987
 
 d Force = 0.7011794E-01[ 0.145E-01, 0.126E+00]  d Energy = 0.7027701E-01-0.159E-03
 d Force = 0.3335726E+00[ 0.613E-01, 0.606E+00]  d Ewald  = 0.3332308E+00 0.342E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.1002


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.360659    1.034097
  FORCE total and by dimension   17.911088    3.648531
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.472750  see above
  kinetic energy EKIN   =        12.321216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.151534 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2543: real time      0.2876
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135938.15 KBytes
  max/ min on nodes  :       6997.23       4309.13

    ORTHCH:  cpu time      0.2846: real time      0.2868
     LOOP+:  cpu time     11.6037: real time     11.7434


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7469: real time      3.7789
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9103: real time      3.9438

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5509323E-01  (-0.2200982E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9384293 magnetization 

  free energy =  -0.181052783277E+04  energy without entropy=  -0.181052783277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2900: real time      0.2924
  RMM-DIIS:  cpu time      1.4665: real time      1.4789
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0849: real time      0.0854
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0020: real time      2.0186

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1494169E-02  (-0.1636545E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9401930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330

  free energy =  -0.181052932694E+04  energy without entropy=  -0.181052932694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.7361: real time      1.7511
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2521: real time      2.2712

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3965860E-03  (-0.4015102E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9413176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  0.7671  0.7671

  free energy =  -0.181052972353E+04  energy without entropy=  -0.181052972353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0197: real time      0.0199
    EDDIAG:  cpu time      0.2888: real time      0.2918
  RMM-DIIS:  cpu time      1.2093: real time      1.2203
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6559: real time      1.6714

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.8307885E-05  (-0.4234985E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9413176 magnetization 

  free energy =  -0.181052973183E+04  energy without entropy=  -0.181052973183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.8656: real time      0.8716
    FORCOR:  cpu time      0.1371: real time      0.1381
    FORHAR:  cpu time      0.0710: real time      0.0713
    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  =     -1810.52973183 eV

  energy  without entropy=    -1810.52973183  energy(sigma->0) =    -1810.52973183
 
 d Force = 0.5679646E-01[ 0.835E-03, 0.113E+00]  d Energy = 0.5698196E-01-0.186E-03
 d Force = 0.1569092E+00[-0.116E+00, 0.430E+00]  d Ewald  = 0.1565823E+00 0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1078: real time      0.1154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.483768    1.031917
  FORCE total and by dimension   17.873329    3.682348
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.529732  see above
  kinetic energy EKIN   =        12.377870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.151862 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   311.161
 mean temperature <T/S>/<1/S>  :   311.161

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3127: real time      0.3478
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135935.66 KBytes
  max/ min on nodes  :       6995.03       4311.63

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.7637: real time     11.9058


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.6677: real time      3.6989
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8306: real time      3.8632

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4012600E-01  (-0.1972796E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9394769 magnetization 

  free energy =  -0.181056984953E+04  energy without entropy=  -0.181056984953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0686
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2921: real time      0.2945
  RMM-DIIS:  cpu time      1.4717: real time      1.4843
    ORTHCH:  cpu time      0.0687: real time      0.0692
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9977: real time      2.0146

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1373032E-02  (-0.1521514E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9392475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6103
  0.6103

  free energy =  -0.181057122256E+04  energy without entropy=  -0.181057122256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      1.7035: real time      1.7192
    ORTHCH:  cpu time      0.0697: real time      0.0703
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2191: real time      2.2390

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3363572E-03  (-0.3448603E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9389249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  0.7828  0.7828

  free energy =  -0.181057155892E+04  energy without entropy=  -0.181057155892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0704
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2804: real time      0.2827
  RMM-DIIS:  cpu time      1.2475: real time      1.2581
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6839: real time      1.7021

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.4128779E-05  (-0.4248690E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9389249 magnetization 

  free energy =  -0.181057156305E+04  energy without entropy=  -0.181057156305E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7981: real time      0.8040
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.57156305 eV

  energy  without entropy=    -1810.57156305  energy(sigma->0) =    -1810.57156305
 
 d Force = 0.4166489E-01[-0.146E-01, 0.980E-01]  d Energy = 0.4183121E-01-0.166E-03
 d Force =-0.2044072E-01[-0.292E+00, 0.251E+00]  d Ewald  =-0.2073875E-01 0.298E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1337: real time      0.1347


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.568253    1.030771
  FORCE total and by dimension   17.853485    3.700101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.571563  see above
  kinetic energy EKIN   =        12.419443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.152121 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2588: real time      0.2742
    FEWALD:  cpu time      0.0114: real time      0.0114

 real space projection operators:
  total allocation   :     135943.07 KBytes
  max/ min on nodes  :       6994.10       4312.38

    ORTHCH:  cpu time      0.2873: real time      0.2896
     LOOP+:  cpu time     11.5576: real time     11.6763


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7310: real time      3.7629
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8943: real time      3.9278

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2361360E-01  (-0.1550946E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9353714 magnetization 

  free energy =  -0.181059517252E+04  energy without entropy=  -0.181059517252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1087: real time      0.1095
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2926: real time      0.2950
  RMM-DIIS:  cpu time      1.5201: real time      1.5356
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0881: real time      2.1079

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1490577E-02  (-0.1602641E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9369768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031

  free energy =  -0.181059666310E+04  energy without entropy=  -0.181059666310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.7484: real time      1.7632
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2635: real time      2.2825

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4150315E-03  (-0.4199147E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9379982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7333
  0.7333  0.7333

  free energy =  -0.181059707813E+04  energy without entropy=  -0.181059707813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0931
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.2615: real time      1.2721
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7039: real time      1.7418

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.1401680E-04  (-0.4038272E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9379982 magnetization 

  free energy =  -0.181059709214E+04  energy without entropy=  -0.181059709214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0738
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8021: real time      0.8085
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0610: real time      0.0613
    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  =     -1810.59709214 eV

  energy  without entropy=    -1810.59709214  energy(sigma->0) =    -1810.59709214
 
 d Force = 0.2528282E-01[-0.312E-01, 0.818E-01]  d Energy = 0.2552910E-01-0.246E-03
 d Force =-0.1916210E+00[-0.461E+00, 0.775E-01]  d Ewald  =-0.1918910E+00 0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.607649    1.030800
  FORCE total and by dimension   17.853979    3.703326
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.597092  see above
  kinetic energy EKIN   =        12.444690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.152402 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2590: real time      0.2768
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135933.47 KBytes
  max/ min on nodes  :       6994.09       4311.82

    ORTHCH:  cpu time      0.2913: real time      0.2935
     LOOP+:  cpu time     11.7852: real time     11.9283


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7030: real time      3.7333
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8683: real time      3.9001

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6561835E-02  (-0.2906822E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9357833 magnetization 

  free energy =  -0.181060363996E+04  energy without entropy=  -0.181060363996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0700
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.5068: real time      1.5193
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0791
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0368: real time      2.0533

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1648720E-02  (-0.1753723E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9359180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.181060528868E+04  energy without entropy=  -0.181060528868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0684
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7284: real time      1.7432
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2450: real time      2.2639

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4094632E-03  (-0.4069374E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9358821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146  0.7146

  free energy =  -0.181060569815E+04  energy without entropy=  -0.181060569815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.2323: real time      1.2430
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6704: real time      1.6858

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2169541E-04  (-0.4488774E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9358821 magnetization 

  free energy =  -0.181060571984E+04  energy without entropy=  -0.181060571984E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8087
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.60571984 eV

  energy  without entropy=    -1810.60571984  energy(sigma->0) =    -1810.60571984
 
 d Force = 0.8326522E-02[-0.483E-01, 0.649E-01]  d Energy = 0.8627697E-02-0.301E-03
 d Force =-0.3502789E+00[-0.615E+00,-0.853E-01]  d Ewald  =-0.3505057E+00 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0910


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.607099    1.032025
  FORCE total and by dimension   17.875201    3.693274
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.605720  see above
  kinetic energy EKIN   =        12.453040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.152680 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2559: real time      0.2734
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135926.40 KBytes
  max/ min on nodes  :       6994.19       4311.23

    ORTHCH:  cpu time      0.2853: real time      0.2875
     LOOP+:  cpu time     11.6275: real time     11.7461


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7689: real time      3.7998
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9345: real time      3.9668

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1035076E-01  (-0.2282518E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9331264 magnetization 

  free energy =  -0.181059534738E+04  energy without entropy=  -0.181059534738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4893: real time      1.5017
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0126: real time      2.0290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637554E-02  (-0.1702606E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9343854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.181059698494E+04  energy without entropy=  -0.181059698494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.7349: real time      1.7496
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2502: real time      2.2687

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4194535E-03  (-0.4145968E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9351466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570  0.6570

  free energy =  -0.181059740439E+04  energy without entropy=  -0.181059740439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.1791: real time      1.1898
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6332

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.3141350E-04  (-0.4330112E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9351466 magnetization 

  free energy =  -0.181059743580E+04  energy without entropy=  -0.181059743580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8030: real time      0.8085
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.59743580 eV

  energy  without entropy=    -1810.59743580  energy(sigma->0) =    -1810.59743580
 
 d Force =-0.8526813E-02[-0.651E-01, 0.480E-01]  d Energy =-0.8284039E-02-0.243E-03
 d Force =-0.4907198E+00[-0.750E+00,-0.231E+00]  d Ewald  =-0.4909135E+00 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.1103


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.568703    1.034687
  FORCE total and by dimension   17.921304    3.669829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.597436  see above
  kinetic energy EKIN   =        12.444600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.152836 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2573: real time      0.2893
    FEWALD:  cpu time      0.0109: real time      0.0110

 real space projection operators:
  total allocation   :     135937.78 KBytes
  max/ min on nodes  :       6994.75       4312.70

    ORTHCH:  cpu time      0.2873: real time      0.2894
     LOOP+:  cpu time     11.6047: real time     11.7495


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6835: real time      3.7128
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8471: real time      3.8780

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2616279E-01  (-0.2582145E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9336901 magnetization 

  free energy =  -0.181057124160E+04  energy without entropy=  -0.181057124160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2894: real time      0.2917
  RMM-DIIS:  cpu time      1.4966: real time      1.5086
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0202: real time      2.0362

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1628336E-02  (-0.1706475E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9335411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.6476

  free energy =  -0.181057286994E+04  energy without entropy=  -0.181057286994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      1.7247: real time      1.7395
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2397: real time      2.2583

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3897914E-03  (-0.3894110E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9333950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6063  0.6063

  free energy =  -0.181057325973E+04  energy without entropy=  -0.181057325973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.1872: real time      1.1973
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6396

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2710632E-04  (-0.4310300E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9333950 magnetization 

  free energy =  -0.181057328683E+04  energy without entropy=  -0.181057328683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8025: real time      0.8083
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.57328683 eV

  energy  without entropy=    -1810.57328683  energy(sigma->0) =    -1810.57328683
 
 d Force =-0.2445398E-01[-0.808E-01, 0.319E-01]  d Energy =-0.2414897E-01-0.305E-03
 d Force =-0.6083282E+00[-0.862E+00,-0.355E+00]  d Ewald  =-0.6084872E+00 0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0947


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.503889    1.038841
  FORCE total and by dimension   17.993250    3.637720
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.573287  see above
  kinetic energy EKIN   =        12.420291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.152996 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2874: real time      0.3271
    FEWALD:  cpu time      0.0195: real time      0.0196

 real space projection operators:
  total allocation   :     135934.31 KBytes
  max/ min on nodes  :       6993.80       4310.27

    ORTHCH:  cpu time      0.3151: real time      0.3174
     LOOP+:  cpu time     11.5895: real time     11.7238


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0688
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time      3.7120: real time      3.7425
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.8793: real time      3.9113

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4046841E-01  (-0.2112674E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9313694 magnetization 

  free energy =  -0.181053279132E+04  energy without entropy=  -0.181053279132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2884: real time      0.2908
  RMM-DIIS:  cpu time      1.4744: real time      1.4868
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9962: real time      2.0126

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1588470E-02  (-0.1677764E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9324084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5798
  0.5798

  free energy =  -0.181053437979E+04  energy without entropy=  -0.181053437979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.7381: real time      1.7525
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2547: real time      2.2732

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4272278E-03  (-0.4325398E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9331022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867  0.6867

  free energy =  -0.181053480702E+04  energy without entropy=  -0.181053480702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2828: real time      0.2850
  RMM-DIIS:  cpu time      1.1869: real time      1.1970
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6269: real time      1.6405

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.1719969E-04  (-0.4161649E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9331022 magnetization 

  free energy =  -0.181053482422E+04  energy without entropy=  -0.181053482422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8655: real time      0.8724
    FORCOR:  cpu time      0.1233: real time      0.1238
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.53482422 eV

  energy  without entropy=    -1810.53482422  energy(sigma->0) =    -1810.53482422
 
 d Force =-0.3876962E-01[-0.949E-01, 0.173E-01]  d Energy =-0.3846262E-01-0.307E-03
 d Force =-0.6997625E+00[-0.947E+00,-0.453E+00]  d Ewald  =-0.6998749E+00 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.418098    1.044282
  FORCE total and by dimension   18.087490    3.595339
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.534824  see above
  kinetic energy EKIN   =        12.381721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153104 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2596: real time      0.2733
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135932.66 KBytes
  max/ min on nodes  :       6993.98       4311.21

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     11.6292: real time     11.7422


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0695
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.8287: real time      3.8594
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9954: real time      4.0276

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5263350E-01  (-0.2558895E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9325918 magnetization 

  free energy =  -0.181048217352E+04  energy without entropy=  -0.181048217352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2888: real time      0.2912
  RMM-DIIS:  cpu time      1.4618: real time      1.4744
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9857: real time      2.0024

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1749344E-02  (-0.1891672E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9319580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6010
  0.6010

  free energy =  -0.181048392286E+04  energy without entropy=  -0.181048392286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1119
    SETDIJ:  cpu time      0.0310: real time      0.0312
    EDDIAG:  cpu time      0.3041: real time      0.3066
  RMM-DIIS:  cpu time      1.7664: real time      1.7820
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3608: real time      2.3807

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4607600E-03  (-0.4650329E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9315888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  0.7518  0.7518

  free energy =  -0.181048438362E+04  energy without entropy=  -0.181048438362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.2283: real time      1.2393
    ORTHCH:  cpu time      0.1234: real time      0.1241
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7198: real time      1.7346

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.9317555E-05  (-0.4853655E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9315888 magnetization 

  free energy =  -0.181048439294E+04  energy without entropy=  -0.181048439294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8027: real time      0.8085
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.48439294 eV

  energy  without entropy=    -1810.48439294  energy(sigma->0) =    -1810.48439294
 
 d Force =-0.5072663E-01[-0.106E+00, 0.488E-02]  d Energy =-0.5043127E-01-0.295E-03
 d Force =-0.7632112E+00[-0.100E+01,-0.523E+00]  d Ewald  =-0.7632791E+00 0.679E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.319739    1.051118
  FORCE total and by dimension   18.205894    3.545396
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.484393  see above
  kinetic energy EKIN   =        12.331236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153157 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2558: real time      0.2730
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135938.35 KBytes
  max/ min on nodes  :       6995.73       4312.05

    ORTHCH:  cpu time      0.2846: real time      0.2869
     LOOP+:  cpu time     11.8631: real time     11.9795


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0683
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.7014: real time      3.7328
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8696: real time      3.9025

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6143476E-01  (-0.2115986E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9299689 magnetization 

  free energy =  -0.181042294887E+04  energy without entropy=  -0.181042294887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0890
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2889: real time      0.2911
  RMM-DIIS:  cpu time      1.4703: real time      1.4828
    ORTHCH:  cpu time      0.1259: real time      0.1265
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1051: real time      0.1056
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.1037: real time      2.1204

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1531514E-02  (-0.1628397E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9308223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5641
  0.5641

  free energy =  -0.181042448038E+04  energy without entropy=  -0.181042448038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0687
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3039: real time      0.3061
  RMM-DIIS:  cpu time      1.8675: real time      1.8834
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4056: real time      2.4255

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3721710E-03  (-0.3753148E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9314283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  0.7372  0.7372

  free energy =  -0.181042485255E+04  energy without entropy=  -0.181042485255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.2065: real time      1.2171
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6477: real time      1.6619

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1611807E-04  (-0.4368133E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9314283 magnetization 

  free energy =  -0.181042486867E+04  energy without entropy=  -0.181042486867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8018: real time      0.8075
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.42486867 eV

  energy  without entropy=    -1810.42486867  energy(sigma->0) =    -1810.42486867
 
 d Force =-0.5986495E-01[-0.115E+00,-0.464E-02]  d Energy =-0.5952427E-01-0.341E-03
 d Force =-0.7984570E+00[-0.103E+01,-0.564E+00]  d Ewald  =-0.7984761E+00 0.191E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.216899    1.058941
  FORCE total and by dimension   18.341397    3.489669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.424869  see above
  kinetic energy EKIN   =        12.271649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153220 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2650: real time      0.2778
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135935.10 KBytes
  max/ min on nodes  :       6995.97       4310.23

    ORTHCH:  cpu time      0.2858: real time      0.2878
     LOOP+:  cpu time     11.8990: real time     12.0111


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0667
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.7262: real time      3.7585
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8908: real time      3.9247

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6720993E-01  (-0.2181786E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9313877 magnetization 

  free energy =  -0.181035764262E+04  energy without entropy=  -0.181035764262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0904
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.5250: real time      1.5411
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0726: real time      2.0928

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1572354E-02  (-0.1671822E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9308445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.181035921497E+04  energy without entropy=  -0.181035921497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.7602: real time      1.7755
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2752: real time      2.2944

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4221615E-03  (-0.4260711E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9304972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6851
  0.6851  0.6851

  free energy =  -0.181035963714E+04  energy without entropy=  -0.181035963714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.1597: real time      1.1701
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5991: real time      1.6131

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.1628422E-04  (-0.4137711E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9304972 magnetization 

  free energy =  -0.181035965342E+04  energy without entropy=  -0.181035965342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0480: real time      0.0483
    FORNL :  cpu time      0.8001: real time      0.8061
    FORCOR:  cpu time      0.1247: real time      0.1252
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.35965342 eV

  energy  without entropy=    -1810.35965342  energy(sigma->0) =    -1810.35965342
 
 d Force =-0.6551594E-01[-0.120E+00,-0.112E-01]  d Energy =-0.6521525E-01-0.301E-03
 d Force =-0.8068401E+00[-0.104E+01,-0.577E+00]  d Ewald  =-0.8068156E+00-0.245E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.1132


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.109842    1.067448
  FORCE total and by dimension   18.488739    3.855000
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.359653  see above
  kinetic energy EKIN   =        12.206430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153224 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2551: real time      0.2885
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135943.11 KBytes
  max/ min on nodes  :       6995.55       4309.37

    ORTHCH:  cpu time      0.2874: real time      0.2896
     LOOP+:  cpu time     11.6243: real time     11.7780


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6868: real time      3.7185
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8500: real time      3.8833

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6901034E-01  (-0.2917335E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9295922 magnetization 

  free energy =  -0.181029062680E+04  energy without entropy=  -0.181029062680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2940: real time      0.2963
  RMM-DIIS:  cpu time      1.6070: real time      1.6216
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1362: real time      2.1548

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1618092E-02  (-0.1688305E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9301373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672

  free energy =  -0.181029224489E+04  energy without entropy=  -0.181029224489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2837: real time      0.2861
  RMM-DIIS:  cpu time      1.7313: real time      1.7465
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2477: real time      2.2671

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3767198E-03  (-0.3780767E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9305274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712  0.6712

  free energy =  -0.181029262161E+04  energy without entropy=  -0.181029262161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.1997: real time      1.2101
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6381: real time      1.6522

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.2555467E-04  (-0.4135153E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9305274 magnetization 

  free energy =  -0.181029264717E+04  energy without entropy=  -0.181029264717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8070: real time      0.8130
    FORCOR:  cpu time      0.1260: real time      0.1267
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.29264717 eV

  energy  without entropy=    -1810.29264717  energy(sigma->0) =    -1810.29264717
 
 d Force =-0.6730256E-01[-0.121E+00,-0.136E-01]  d Energy =-0.6700625E-01-0.296E-03
 d Force =-0.7911549E+00[-0.102E+01,-0.566E+00]  d Ewald  =-0.7910884E+00-0.665E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.1091


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.451835    1.076345
  FORCE total and by dimension   18.642846    4.242180
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.292647  see above
  kinetic energy EKIN   =        12.139433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153214 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   319.575
 mean temperature <T/S>/<1/S>  :   319.575

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.6194: real time      0.6586
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135938.52 KBytes
  max/ min on nodes  :       6992.81       4307.82

    ORTHCH:  cpu time      0.3769: real time      0.3792
     LOOP+:  cpu time     12.1169: real time     12.2731


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.9585: real time      3.9929
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1227: real time      4.1586

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6711848E-01  (-0.1867396E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9306009 magnetization 

  free energy =  -0.181022550313E+04  energy without entropy=  -0.181022550313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0205: real time      0.0206
    EDDIAG:  cpu time      0.2924: real time      0.2949
  RMM-DIIS:  cpu time      1.4655: real time      1.4780
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9934: real time      2.0101

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1592522E-02  (-0.1677341E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9299541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.181022709566E+04  energy without entropy=  -0.181022709566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2847: real time      0.2870
  RMM-DIIS:  cpu time      1.7345: real time      1.7503
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2530: real time      2.2729

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4177280E-03  (-0.4254945E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9296248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6193
  0.6193  0.6193

  free energy =  -0.181022751339E+04  energy without entropy=  -0.181022751339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2872: real time      0.2894
  RMM-DIIS:  cpu time      1.1542: real time      1.1646
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5995: real time      1.6134

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.2089031E-04  (-0.3879169E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9296248 magnetization 

  free energy =  -0.181022753428E+04  energy without entropy=  -0.181022753428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8423: real time      0.8491
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.22753428 eV

  energy  without entropy=    -1810.22753428  energy(sigma->0) =    -1810.22753428
 
 d Force =-0.6542257E-01[-0.119E+00,-0.123E-01]  d Energy =-0.6511289E-01-0.310E-03
 d Force =-0.7554478E+00[-0.978E+00,-0.533E+00]  d Ewald  =-0.7553441E+00-0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     4.821676    1.085250
  FORCE total and by dimension   18.797075    4.609400
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.227534  see above
  kinetic energy EKIN   =        12.074313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153221 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2555: real time      0.2924
    FEWALD:  cpu time      0.0109: real time      0.0110

 real space projection operators:
  total allocation   :     135944.93 KBytes
  max/ min on nodes  :       6994.78       4308.43

    ORTHCH:  cpu time      0.2866: real time      0.2888
     LOOP+:  cpu time     11.7945: real time     11.9408


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8299: real time      3.8627
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9923: real time      4.0267

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.6149313E-01  (-0.2272830E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9287355 magnetization 

  free energy =  -0.181016602026E+04  energy without entropy=  -0.181016602026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.4672: real time      1.4799
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9912: real time      2.0078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1540007E-02  (-0.1625759E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9294888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.181016756027E+04  energy without entropy=  -0.181016756027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0277: real time      0.0278
    EDDIAG:  cpu time      0.3309: real time      0.3334
  RMM-DIIS:  cpu time      1.7563: real time      1.7745
    ORTHCH:  cpu time      0.0695: real time      0.0700
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3279: real time      2.3504

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3616200E-03  (-0.3690356E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9299969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6564
  0.6564  0.6564

  free energy =  -0.181016792189E+04  energy without entropy=  -0.181016792189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0955
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.1777: real time      1.1884
    ORTHCH:  cpu time      0.0713: real time      0.0719
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6471: real time      1.6616

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1472884E-04  (-0.3884503E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9299969 magnetization 

  free energy =  -0.181016793662E+04  energy without entropy=  -0.181016793662E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0886: real time      0.0890
    FORLOC:  cpu time      0.0827: real time      0.0830
    FORNL :  cpu time      0.8025: real time      0.8085
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1810.16793662 eV

  energy  without entropy=    -1810.16793662  energy(sigma->0) =    -1810.16793662
 
 d Force =-0.5991313E-01[-0.112E+00,-0.739E-02]  d Energy =-0.5959766E-01-0.315E-03
 d Force =-0.7046669E+00[-0.926E+00,-0.483E+00]  d Ewald  =-0.7045425E+00-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.1053


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.170682    1.093624
  FORCE total and by dimension   18.942122    4.935580
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.167937  see above
  kinetic energy EKIN   =        12.014684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153253 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2573: real time      0.2906
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135941.39 KBytes
  max/ min on nodes  :       6995.11       4309.38

    ORTHCH:  cpu time      0.2880: real time      0.2902
     LOOP+:  cpu time     11.7982: real time     11.9471


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7672: real time      3.7984
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9321: real time      3.9648

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5237860E-01  (-0.2439993E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9305937 magnetization 

  free energy =  -0.181011554329E+04  energy without entropy=  -0.181011554329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1166: real time      0.1175
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2885: real time      0.2908
  RMM-DIIS:  cpu time      1.4771: real time      1.4901
    ORTHCH:  cpu time      0.1285: real time      0.1291
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.0915: real time      0.0920
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1306: real time      2.1481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1514008E-02  (-0.1632702E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9297127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5981
  0.5981

  free energy =  -0.181011705730E+04  energy without entropy=  -0.181011705730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3203: real time      0.3227
  RMM-DIIS:  cpu time      1.7462: real time      1.7617
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2993: real time      2.3189

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3540134E-03  (-0.3652170E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9291610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7398
  0.7398  0.7398

  free energy =  -0.181011741131E+04  energy without entropy=  -0.181011741131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.1735: real time      1.1844
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6139: real time      1.6284

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.6466915E-05  (-0.4210942E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9291610 magnetization 

  free energy =  -0.181011741778E+04  energy without entropy=  -0.181011741778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8005: real time      0.8067
    FORCOR:  cpu time      0.1227: real time      0.1233
    FORHAR:  cpu time      0.0612: real time      0.0615
    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  =     -1810.11741778 eV

  energy  without entropy=    -1810.11741778  energy(sigma->0) =    -1810.11741778
 
 d Force =-0.5084586E-01[-0.103E+00, 0.985E-03]  d Energy =-0.5051884E-01-0.327E-03
 d Force =-0.6443268E+00[-0.866E+00,-0.423E+00]  d Ewald  =-0.6441895E+00-0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.467537    1.101027
  FORCE total and by dimension   19.070341    5.200175
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.117418  see above
  kinetic energy EKIN   =        11.964089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153329 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2542: real time      0.2940
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135935.49 KBytes
  max/ min on nodes  :       6992.45       4309.73

    ORTHCH:  cpu time      0.2861: real time      0.2884
     LOOP+:  cpu time     11.7570: real time     11.8970


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6039: real time      3.6353
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.7684: real time      3.8012

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4033760E-01  (-0.2946840E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9279824 magnetization 

  free energy =  -0.181007707371E+04  energy without entropy=  -0.181007707371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2929: real time      0.2953
  RMM-DIIS:  cpu time      1.5250: real time      1.5382
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0537: real time      2.0709

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638450E-02  (-0.1754100E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9289795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5855
  0.5855

  free energy =  -0.181007871216E+04  energy without entropy=  -0.181007871216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1153: real time      0.1162
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.7665: real time      1.7816
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3293: real time      2.3486

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.3707937E-03  (-0.3783644E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9296518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  0.7447  0.7447

  free energy =  -0.181007908295E+04  energy without entropy=  -0.181007908295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2825: real time      0.2850
  RMM-DIIS:  cpu time      1.2200: real time      1.2310
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6600: real time      1.6748

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1036735E-04  (-0.4539250E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9296518 magnetization 

  free energy =  -0.181007909332E+04  energy without entropy=  -0.181007909332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8021: real time      0.8079
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.07909332 eV

  energy  without entropy=    -1810.07909332  energy(sigma->0) =    -1810.07909332
 
 d Force =-0.3858221E-01[-0.899E-01, 0.128E-01]  d Energy =-0.3832445E-01-0.258E-03
 d Force =-0.5803346E+00[-0.804E+00,-0.357E+00]  d Ewald  =-0.5801926E+00-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.688370    1.106965
  FORCE total and by dimension   19.173201    5.390037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.079093  see above
  kinetic energy EKIN   =        11.925712
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153381 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2598: real time      0.3009
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135935.95 KBytes
  max/ min on nodes  :       6991.01       4306.18

    ORTHCH:  cpu time      0.2855: real time      0.2878
     LOOP+:  cpu time     11.5980: real time     11.7385


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.6118: real time      3.6418
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7758: real time      3.8073

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2623399E-01  (-0.2650290E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9294774 magnetization 

  free energy =  -0.181005284896E+04  energy without entropy=  -0.181005284896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.5197: real time      1.5327
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0433: real time      2.0606

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.2102455E-02  (-0.2208726E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9291534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5534
  0.5534

  free energy =  -0.181005495142E+04  energy without entropy=  -0.181005495142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.7522: real time      1.7680
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2673: real time      2.2871

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5645107E-03  (-0.5699481E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9289647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038  0.7038

  free energy =  -0.181005551593E+04  energy without entropy=  -0.181005551593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2799: real time      0.2822
  RMM-DIIS:  cpu time      1.2482: real time      1.2595
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6861: real time      1.7009

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2393641E-04  (-0.5551780E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9289647 magnetization 

  free energy =  -0.181005553987E+04  energy without entropy=  -0.181005553987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0733: real time      0.0738
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8026: real time      0.8088
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.05553987 eV

  energy  without entropy=    -1810.05553987  energy(sigma->0) =    -1810.05553987
 
 d Force =-0.2383895E-01[-0.748E-01, 0.272E-01]  d Energy =-0.2355346E-01-0.285E-03
 d Force =-0.5185011E+00[-0.745E+00,-0.292E+00]  d Ewald  =-0.5183633E+00-0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.807998    1.110932
  FORCE total and by dimension   19.241901    5.488489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.055540  see above
  kinetic energy EKIN   =        11.902016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153524 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2565: real time      0.3000
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135932.05 KBytes
  max/ min on nodes  :       6990.52       4305.09

    ORTHCH:  cpu time      0.2885: real time      0.2908
     LOOP+:  cpu time     11.5594: real time     11.7012


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.9134: real time      3.9824
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0771: real time      4.1478

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9832281E-02  (-0.3734196E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9277810 magnetization 

  free energy =  -0.181004568365E+04  energy without entropy=  -0.181004568365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2929: real time      0.2953
  RMM-DIIS:  cpu time      1.4634: real time      1.4760
    ORTHCH:  cpu time      0.0735: real time      0.0740
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9913: real time      2.0080

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1985361E-02  (-0.2091806E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9285377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222

  free energy =  -0.181004766901E+04  energy without entropy=  -0.181004766901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.7407: real time      1.7559
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2562: real time      2.2755

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5180791E-03  (-0.5176386E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9291628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066  0.7066

  free energy =  -0.181004818709E+04  energy without entropy=  -0.181004818709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.2441: real time      1.2552
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6852: real time      1.6999

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2467391E-04  (-0.5182977E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9291628 magnetization 

  free energy =  -0.181004821176E+04  energy without entropy=  -0.181004821176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0759
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8022: real time      0.8080
    FORCOR:  cpu time      0.1356: real time      0.1367
    FORHAR:  cpu time      0.0826: real time      0.0830
    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  =     -1810.04821176 eV

  energy  without entropy=    -1810.04821176  energy(sigma->0) =    -1810.04821176
 
 d Force =-0.7597495E-02[-0.586E-01, 0.434E-01]  d Energy =-0.7328104E-02-0.269E-03
 d Force =-0.4646599E+00[-0.695E+00,-0.234E+00]  d Ewald  =-0.4645329E+00-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.1057


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.816771    1.112430
  FORCE total and by dimension   19.267858    5.491135
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.048212  see above
  kinetic energy EKIN   =        11.894485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153727 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2716: real time      0.3045
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135935.44 KBytes
  max/ min on nodes  :       6989.36       4304.92

    ORTHCH:  cpu time      0.2862: real time      0.2883
     LOOP+:  cpu time     11.8447: real time     12.0266


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6634: real time      3.6934
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8252: real time      3.8566

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.7130011E-02  (-0.3457290E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9285210 magnetization 

  free energy =  -0.181005531710E+04  energy without entropy=  -0.181005531710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0720
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2885: real time      0.2909
  RMM-DIIS:  cpu time      1.4651: real time      1.4775
    ORTHCH:  cpu time      0.0689: real time      0.0694
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9873: real time      2.0080

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1781446E-02  (-0.1864125E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9285004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.181005709855E+04  energy without entropy=  -0.181005709855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.7644: real time      1.7793
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0737: real time      0.0741
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2783: real time      2.2972

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4112259E-03  (-0.4111561E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9284672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883  0.6883

  free energy =  -0.181005750977E+04  energy without entropy=  -0.181005750977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.2399: real time      1.2507
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6777: real time      1.6922

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2853221E-04  (-0.4772365E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9284672 magnetization 

  free energy =  -0.181005753830E+04  energy without entropy=  -0.181005753830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8025: real time      0.8085
    FORCOR:  cpu time      0.1547: real time      0.1554
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.05753830 eV

  energy  without entropy=    -1810.05753830  energy(sigma->0) =    -1810.05753830
 
 d Force = 0.9101280E-02[-0.420E-01, 0.602E-01]  d Energy = 0.9326541E-02-0.225E-03
 d Force =-0.4242778E+00[-0.660E+00,-0.188E+00]  d Ewald  =-0.4241568E+00-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1180: real time      0.1186


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.712329    1.111189
  FORCE total and by dimension   19.246356    5.398489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.057538  see above
  kinetic energy EKIN   =        11.903569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.153970 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.2934: real time      0.3339
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135917.06 KBytes
  max/ min on nodes  :       6988.96       4304.42

    ORTHCH:  cpu time      0.2846: real time      0.2868
     LOOP+:  cpu time     11.6967: real time     11.8376


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6249: real time      3.6560
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7878: real time      3.8205

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2311353E-01  (-0.2520485E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9268022 magnetization 

  free energy =  -0.181008062330E+04  energy without entropy=  -0.181008062330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2860: real time      0.2885
  RMM-DIIS:  cpu time      1.4706: real time      1.4833
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9899: real time      2.0071

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1658864E-02  (-0.1737733E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9277816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.6651

  free energy =  -0.181008228216E+04  energy without entropy=  -0.181008228216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0918
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.8055: real time      1.8214
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3458: real time      2.3659

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4312093E-03  (-0.4309722E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9284063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909  0.6909

  free energy =  -0.181008271337E+04  energy without entropy=  -0.181008271337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.2161: real time      1.2268
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6572: real time      1.6717

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.2484574E-04  (-0.4309793E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9284063 magnetization 

  free energy =  -0.181008273822E+04  energy without entropy=  -0.181008273822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8012: real time      0.8071
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1810.08273822 eV

  energy  without entropy=    -1810.08273822  energy(sigma->0) =    -1810.08273822
 
 d Force = 0.2498874E-01[-0.267E-01, 0.766E-01]  d Energy = 0.2519991E-01-0.211E-03
 d Force =-0.4022342E+00[-0.645E+00,-0.160E+00]  d Ewald  =-0.4021307E+00-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.499593    1.107231
  FORCE total and by dimension   19.177797    5.214752
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.082738  see above
  kinetic energy EKIN   =        11.928454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.154284 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.2562: real time      0.2959
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135913.65 KBytes
  max/ min on nodes  :       6991.03       4306.00

    ORTHCH:  cpu time      0.2886: real time      0.2908
     LOOP+:  cpu time     11.5665: real time     11.7056


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6396: real time      3.6705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8025: real time      3.8350

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3687551E-01  (-0.3154242E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9270483 magnetization 

  free energy =  -0.181011958889E+04  energy without entropy=  -0.181011958889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0696
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2905: real time      0.2927
  RMM-DIIS:  cpu time      1.4914: real time      1.5049
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0174: real time      2.0364

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1742572E-02  (-0.1826420E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9273346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635

  free energy =  -0.181012133146E+04  energy without entropy=  -0.181012133146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0806
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.7413: real time      1.7562
    ORTHCH:  cpu time      0.0710: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2716: real time      2.2907

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4137737E-03  (-0.4141812E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9275177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7073
  0.7073  0.7073

  free energy =  -0.181012174523E+04  energy without entropy=  -0.181012174523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0886
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2795: real time      0.2829
  RMM-DIIS:  cpu time      1.2226: real time      1.2336
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6809: real time      1.6966

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2669094E-04  (-0.4718093E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9275177 magnetization 

  free energy =  -0.181012177192E+04  energy without entropy=  -0.181012177192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0476: real time      0.0479
    FORNL :  cpu time      0.8025: real time      0.8085
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.12177192 eV

  energy  without entropy=    -1810.12177192  energy(sigma->0) =    -1810.12177192
 
 d Force = 0.3873389E-01[-0.137E-01, 0.911E-01]  d Energy = 0.3903371E-01-0.300E-03
 d Force =-0.4025557E+00[-0.652E+00,-0.153E+00]  d Ewald  =-0.4024602E+00-0.955E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.1021


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.192150    1.100806
  FORCE total and by dimension   19.066513    4.952788
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.121772  see above
  kinetic energy EKIN   =        11.967006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.154766 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2549: real time      0.2888
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135911.88 KBytes
  max/ min on nodes  :       6990.40       4304.48

    ORTHCH:  cpu time      0.2854: real time      0.2878
     LOOP+:  cpu time     11.5560: real time     11.6992


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0192
     EDDAV:  cpu time      3.6409: real time      3.6726
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8050: real time      3.8382

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4754957E-01  (-0.2492265E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9254617 magnetization 

  free energy =  -0.181016929481E+04  energy without entropy=  -0.181016929481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0194: real time      0.0197
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.4733: real time      1.4860
    ORTHCH:  cpu time      0.0719: real time      0.0724
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9996: real time      2.0164

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1606870E-02  (-0.1667959E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9266810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975

  free energy =  -0.181017090168E+04  energy without entropy=  -0.181017090168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2802: real time      0.2825
  RMM-DIIS:  cpu time      1.7453: real time      1.7639
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2602: real time      2.2829

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3994924E-03  (-0.4025731E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9274408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.6332  0.6332

  free energy =  -0.181017130117E+04  energy without entropy=  -0.181017130117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2846: real time      0.2869
  RMM-DIIS:  cpu time      1.2027: real time      1.2133
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6445: real time      1.6586

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2394660E-04  (-0.4102646E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9274408 magnetization 

  free energy =  -0.181017132511E+04  energy without entropy=  -0.181017132511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8026: real time      0.8083
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.17132511 eV

  energy  without entropy=    -1810.17132511  energy(sigma->0) =    -1810.17132511
 
 d Force = 0.4930056E-01[-0.407E-02, 0.103E+00]  d Energy = 0.4955319E-01-0.253E-03
 d Force =-0.4282543E+00[-0.685E+00,-0.172E+00]  d Ewald  =-0.4281693E+00-0.849E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0913


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.815930    1.092286
  FORCE total and by dimension   18.918950    4.630635
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.171325  see above
  kinetic energy EKIN   =        12.016053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.155273 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   309.427
 mean temperature <T/S>/<1/S>  :   309.427

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.2680: real time      0.3199
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135907.69 KBytes
  max/ min on nodes  :       6988.98       4303.66

    ORTHCH:  cpu time      0.2847: real time      0.2868
     LOOP+:  cpu time     11.5034: real time     11.6576


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      6.1583: real time      6.2170
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      6.3224: real time      6.3826

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5341243E-01  (-0.3031360E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9261928 magnetization 

  free energy =  -0.181022471359E+04  energy without entropy=  -0.181022471359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0689
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2903: real time      0.2927
  RMM-DIIS:  cpu time      1.4617: real time      1.4743
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9887: real time      2.0054

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1854419E-02  (-0.1942526E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9264158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5521
  0.5521

  free energy =  -0.181022656801E+04  energy without entropy=  -0.181022656801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2818: real time      0.2840
  RMM-DIIS:  cpu time      1.7304: real time      1.7462
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2465: real time      2.2663

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4814944E-03  (-0.4844385E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9264789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735  0.6735

  free energy =  -0.181022704951E+04  energy without entropy=  -0.181022704951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.2281: real time      1.2412
    ORTHCH:  cpu time      0.1113: real time      0.1135
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7063: real time      1.7246

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.1944457E-04  (-0.4813041E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9264789 magnetization 

  free energy =  -0.181022706895E+04  energy without entropy=  -0.181022706895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8091: real time      0.8152
    FORCOR:  cpu time      0.1228: real time      0.1235
    FORHAR:  cpu time      0.0621: real time      0.0623
    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  =     -1810.22706895 eV

  energy  without entropy=    -1810.22706895  energy(sigma->0) =    -1810.22706895
 
 d Force = 0.5549832E-01[ 0.770E-03, 0.110E+00]  d Energy = 0.5574384E-01-0.246E-03
 d Force =-0.4809907E+00[-0.745E+00,-0.217E+00]  d Ewald  =-0.4809055E+00-0.853E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.1019


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.394348    1.082220
  FORCE total and by dimension   18.744606    4.262985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.227069  see above
  kinetic energy EKIN   =        12.071244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.155825 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.2551: real time      0.2923
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135914.21 KBytes
  max/ min on nodes  :       6988.06       4303.31

    ORTHCH:  cpu time      0.2846: real time      0.2869
     LOOP+:  cpu time     14.0527: real time     14.2293


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8141: real time      3.8465
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0751: real time      0.0758
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9779: real time      4.0120

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5468126E-01  (-0.2561698E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9243470 magnetization 

  free energy =  -0.181028173077E+04  energy without entropy=  -0.181028173077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0718
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2893: real time      0.2928
  RMM-DIIS:  cpu time      1.5045: real time      1.5174
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0290: real time      2.0512

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1580861E-02  (-0.1688963E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9254850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5572
  0.5572

  free energy =  -0.181028331163E+04  energy without entropy=  -0.181028331163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3458: real time      0.3486
  RMM-DIIS:  cpu time      1.7216: real time      1.7366
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0769: real time      0.0774
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3031: real time      2.3227

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4048197E-03  (-0.4075951E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9261967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  0.7627  0.7627

  free energy =  -0.181028371645E+04  energy without entropy=  -0.181028371645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.2625: real time      1.2750
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7014: real time      1.7174

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1649246E-04  (-0.4559613E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9261967 magnetization 

  free energy =  -0.181028373294E+04  energy without entropy=  -0.181028373294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8018: real time      0.8077
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.28373294 eV

  energy  without entropy=    -1810.28373294  energy(sigma->0) =    -1810.28373294
 
 d Force = 0.5640006E-01[ 0.191E-03, 0.113E+00]  d Energy = 0.5666399E-01-0.264E-03
 d Force =-0.5607686E+00[-0.832E+00,-0.290E+00]  d Ewald  =-0.5606774E+00-0.912E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.341634    1.071134
  FORCE total and by dimension   18.552578    3.998853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.283733  see above
  kinetic energy EKIN   =        12.127304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.156429 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.2557: real time      0.2968
    FEWALD:  cpu time      0.0102: real time      0.0104

 real space projection operators:
  total allocation   :     135922.77 KBytes
  max/ min on nodes  :       6987.39       4306.63

    ORTHCH:  cpu time      0.2900: real time      0.2921
     LOOP+:  cpu time     11.8457: real time     11.9945


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0185: real time      0.0187
     EDDAV:  cpu time      4.1709: real time      4.2041
       DOS:  cpu time      0.0232: real time      0.0233
    CHARGE:  cpu time      0.6215: real time      0.6239
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.9024: real time      4.9394

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5004698E-01  (-0.2003096E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9249208 magnetization 

  free energy =  -0.181033376343E+04  energy without entropy=  -0.181033376343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time      0.5541: real time      0.5577
    SETDIJ:  cpu time      0.7417: real time      0.7443
    EDDIAG:  cpu time      0.3323: real time      0.3442
  RMM-DIIS:  cpu time      1.5377: real time      1.5512
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3143: real time      3.3469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1468460E-02  (-0.1578706E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9251680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5878
  0.5878

  free energy =  -0.181033523189E+04  energy without entropy=  -0.181033523189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2856: real time      0.2879
  RMM-DIIS:  cpu time      1.7152: real time      1.7302
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2357: real time      2.2549

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3642044E-03  (-0.3683202E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9252500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7465
  0.7465  0.7465

  free energy =  -0.181033559610E+04  energy without entropy=  -0.181033559610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2841: real time      0.2865
  RMM-DIIS:  cpu time      1.2002: real time      1.2106
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6408: real time      1.6547

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.1343546E-04  (-0.4264401E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9252500 magnetization 

  free energy =  -0.181033560953E+04  energy without entropy=  -0.181033560953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0472: real time      0.0479
    FORNL :  cpu time      0.8044: real time      0.8104
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0598: real time      0.0601
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.33560953 eV

  energy  without entropy=    -1810.33560953  energy(sigma->0) =    -1810.33560953
 
 d Force = 0.5158132E-01[-0.615E-02, 0.109E+00]  d Energy = 0.5187659E-01-0.295E-03
 d Force =-0.6657275E+00[-0.943E+00,-0.389E+00]  d Ewald  =-0.6656281E+00-0.993E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0984


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.173439    1.060296
  FORCE total and by dimension   18.364860    3.881332
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.335610  see above
  kinetic energy EKIN   =        12.178546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.157064 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.2557: real time      0.2888
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135919.52 KBytes
  max/ min on nodes  :       6989.19       4305.53

    ORTHCH:  cpu time      0.2861: real time      0.2884
     LOOP+:  cpu time     13.8767: real time     14.0348


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7442: real time      3.7765
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9084: real time      3.9421

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3954560E-01  (-0.2054519E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9235534 magnetization 

  free energy =  -0.181037514169E+04  energy without entropy=  -0.181037514169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0701
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.3341: real time      0.3365
  RMM-DIIS:  cpu time      1.4650: real time      1.4775
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0349: real time      2.0527

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1436074E-02  (-0.1505074E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9244308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.181037657777E+04  energy without entropy=  -0.181037657777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1038
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2853: real time      0.2877
  RMM-DIIS:  cpu time      1.7339: real time      1.7493
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2890: real time      2.3087

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3480336E-03  (-0.3497734E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9249858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7156
  0.7156  0.7156

  free energy =  -0.181037692580E+04  energy without entropy=  -0.181037692580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.1750: real time      1.1855
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6142: real time      1.6282

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2230202E-04  (-0.3895273E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9249858 magnetization 

  free energy =  -0.181037694810E+04  energy without entropy=  -0.181037694810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8037: real time      0.8096
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0602: real time      0.0606
    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  =     -1810.37694810 eV

  energy  without entropy=    -1810.37694810  energy(sigma->0) =    -1810.37694810
 
 d Force = 0.4103168E-01[-0.182E-01, 0.100E+00]  d Energy = 0.4133857E-01-0.307E-03
 d Force =-0.7918901E+00[-0.107E+01,-0.510E+00]  d Ewald  =-0.7918009E+00-0.892E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0912


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.899857    1.050601
  FORCE total and by dimension   18.196948    3.658421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.376948  see above
  kinetic energy EKIN   =        12.219273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.157676 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.2603: real time      0.3001
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135926.56 KBytes
  max/ min on nodes  :       6988.89       4308.08

    ORTHCH:  cpu time      0.2861: real time      0.2883
     LOOP+:  cpu time     11.6367: real time     11.7767


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7998: real time      3.8310
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0767: real time      0.0771
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9667: real time      3.9994

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2335395E-01  (-0.2600469E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9240741 magnetization 

  free energy =  -0.181040027975E+04  energy without entropy=  -0.181040027975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2901: real time      0.2925
  RMM-DIIS:  cpu time      1.4743: real time      1.4871
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9983: real time      2.0152

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1700469E-02  (-0.1793012E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9242791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7513
  0.7513

  free energy =  -0.181040198022E+04  energy without entropy=  -0.181040198022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2801: real time      0.2823
  RMM-DIIS:  cpu time      1.7312: real time      1.7462
    ORTHCH:  cpu time      0.0697: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2436: real time      2.2626

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4403126E-03  (-0.4367246E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9244411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  0.7412  0.7412

  free energy =  -0.181040242053E+04  energy without entropy=  -0.181040242053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2846: real time      0.2870
  RMM-DIIS:  cpu time      1.2507: real time      1.2615
    ORTHCH:  cpu time      0.1101: real time      0.1106
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7313: real time      1.7457

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2882248E-04  (-0.4392350E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9244411 magnetization 

  free energy =  -0.181040244935E+04  energy without entropy=  -0.181040244935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8247: real time      0.8309
    FORCOR:  cpu time      0.1250: real time      0.1256
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.40244935 eV

  energy  without entropy=    -1810.40244935  energy(sigma->0) =    -1810.40244935
 
 d Force = 0.2524257E-01[-0.353E-01, 0.858E-01]  d Energy = 0.2550125E-01-0.259E-03
 d Force =-0.9329597E+00[-0.122E+01,-0.648E+00]  d Ewald  =-0.9328830E+00-0.767E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     3.770673    1.043238
  FORCE total and by dimension   18.069417    3.345600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.402449  see above
  kinetic energy EKIN   =        12.244283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158166 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2534: real time      0.2917
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135934.25 KBytes
  max/ min on nodes  :       6988.09       4308.10

    ORTHCH:  cpu time      0.2860: real time      0.2883
     LOOP+:  cpu time     11.7448: real time     11.8836


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6381: real time      3.6692
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0753
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8015: real time      3.8342

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3198271E-02  (-0.3100188E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9233593 magnetization 

  free energy =  -0.181040561880E+04  energy without entropy=  -0.181040561880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.4632: real time      1.4759
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9861: real time      2.0028

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1809620E-02  (-0.1873296E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9240975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110

  free energy =  -0.181040742842E+04  energy without entropy=  -0.181040742842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.7329: real time      1.7481
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2498: real time      2.2691

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4492565E-03  (-0.4461323E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9245328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644  0.6644

  free energy =  -0.181040787768E+04  energy without entropy=  -0.181040787768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.3508: real time      0.3535
  RMM-DIIS:  cpu time      1.2087: real time      1.2198
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7165: real time      1.7316

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.3828720E-04  (-0.4753668E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9245328 magnetization 

  free energy =  -0.181040791596E+04  energy without entropy=  -0.181040791596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8658: real time      0.8718
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.40791596 eV

  energy  without entropy=    -1810.40791596  energy(sigma->0) =    -1810.40791596
 
 d Force = 0.5244808E-02[-0.563E-01, 0.668E-01]  d Energy = 0.5466612E-02-0.222E-03
 d Force =-0.1080536E+01[-0.137E+01,-0.794E+00]  d Ewald  =-0.1080473E+01-0.628E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.1100


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.968434    1.039095
  FORCE total and by dimension   17.997656    3.356902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.407916  see above
  kinetic energy EKIN   =        12.249403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158513 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.2577: real time      0.2922
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135939.04 KBytes
  max/ min on nodes  :       6986.04       4308.06

    ORTHCH:  cpu time      0.2881: real time      0.2904
     LOOP+:  cpu time     11.6058: real time     11.7551


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.6676: real time      3.6979
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8318: real time      3.8635

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1887213E-01  (-0.3107063E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9244603 magnetization 

  free energy =  -0.181038900555E+04  energy without entropy=  -0.181038900555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0705
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2993: real time      0.3016
  RMM-DIIS:  cpu time      1.5176: real time      1.5305
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0495: real time      2.0699

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1735428E-02  (-0.1783580E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9241740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.5612

  free energy =  -0.181039074097E+04  energy without entropy=  -0.181039074097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.7290: real time      1.7443
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2455: real time      2.2649

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4200331E-03  (-0.4219587E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9240320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5346
  0.5346  0.5346

  free energy =  -0.181039116101E+04  energy without entropy=  -0.181039116101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3390: real time      0.3415
  RMM-DIIS:  cpu time      1.2058: real time      1.2165
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7024: real time      1.7170

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.3231999E-04  (-0.4433463E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9240320 magnetization 

  free energy =  -0.181039119333E+04  energy without entropy=  -0.181039119333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8028: real time      0.8089
    FORCOR:  cpu time      0.1242: real time      0.1250
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.39119333 eV

  energy  without entropy=    -1810.39119333  energy(sigma->0) =    -1810.39119333
 
 d Force =-0.1705045E-01[-0.789E-01, 0.448E-01]  d Energy =-0.1672264E-01-0.328E-03
 d Force =-0.1224193E+01[-0.151E+01,-0.940E+00]  d Ewald  =-0.1224151E+01-0.418E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.202576    1.039012
  FORCE total and by dimension   17.996218    3.695476
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.391193  see above
  kinetic energy EKIN   =        12.232357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158836 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2547: real time      0.2914
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135931.29 KBytes
  max/ min on nodes  :       6984.35       4307.41

    ORTHCH:  cpu time      0.2951: real time      0.2975
     LOOP+:  cpu time     11.6563: real time     11.7947


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0692
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time      3.6663: real time      3.6977
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0748: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8323: real time      3.8654

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4123180E-01  (-0.2690085E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9233868 magnetization 

  free energy =  -0.181034992921E+04  energy without entropy=  -0.181034992921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1093
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.4169: real time      0.4196
  RMM-DIIS:  cpu time      1.5230: real time      1.5367
    ORTHCH:  cpu time      0.0743: real time      0.0748
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2190: real time      2.2380

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1693787E-02  (-0.1769052E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9241126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4601
  0.4601

  free energy =  -0.181035162299E+04  energy without entropy=  -0.181035162299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.7192: real time      1.7340
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2354: real time      2.2542

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4222816E-03  (-0.4253026E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9245830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028  0.7028

  free energy =  -0.181035204528E+04  energy without entropy=  -0.181035204528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.2049: real time      1.2156
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6462: real time      1.6605

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2023196E-04  (-0.4568834E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9245830 magnetization 

  free energy =  -0.181035206551E+04  energy without entropy=  -0.181035206551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0758
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8024: real time      0.8080
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.35206551 eV

  energy  without entropy=    -1810.35206551  energy(sigma->0) =    -1810.35206551
 
 d Force =-0.3943861E-01[-0.101E+00, 0.223E-01]  d Energy =-0.3912782E-01-0.311E-03
 d Force =-0.1352782E+01[-0.163E+01,-0.107E+01]  d Ewald  =-0.1352768E+01-0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.470285    1.043226
  FORCE total and by dimension   18.069211    4.052642
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.352066  see above
  kinetic energy EKIN   =        12.193067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158999 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2563: real time      0.2993
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135934.45 KBytes
  max/ min on nodes  :       6983.25       4307.45

    ORTHCH:  cpu time      0.2869: real time      0.2893
     LOOP+:  cpu time     11.7183: real time     11.8617


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7128: real time      3.7449
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0759: real time      0.0765
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8795: real time      3.9132

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6134135E-01  (-0.2719916E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9255122 magnetization 

  free energy =  -0.181029070392E+04  energy without entropy=  -0.181029070392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2965: real time      0.2989
  RMM-DIIS:  cpu time      1.5574: real time      1.5703
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0906: real time      2.1076

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1680202E-02  (-0.1799849E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9248495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  0.5544

  free energy =  -0.181029238412E+04  energy without entropy=  -0.181029238412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0695
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2870: real time      0.2894
  RMM-DIIS:  cpu time      1.7358: real time      1.7511
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2590: real time      2.2796

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4102156E-03  (-0.4129634E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9245380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  0.8217  0.8217

  free energy =  -0.181029279434E+04  energy without entropy=  -0.181029279434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.0960
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2876: real time      0.2898
  RMM-DIIS:  cpu time      1.2480: real time      1.2587
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7219: real time      1.7363

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.1032666E-04  (-0.4953987E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9245380 magnetization 

  free energy =  -0.181029280467E+04  energy without entropy=  -0.181029280467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      0.8035: real time      0.8097
    FORCOR:  cpu time      0.1256: real time      0.1262
    FORHAR:  cpu time      0.0611: real time      0.0613
    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  =     -1810.29280467 eV

  energy  without entropy=    -1810.29280467  energy(sigma->0) =    -1810.29280467
 
 d Force =-0.5952243E-01[-0.120E+00, 0.119E-02]  d Energy =-0.5926084E-01-0.262E-03
 d Force =-0.1454671E+01[-0.173E+01,-0.118E+01]  d Ewald  =-0.1454688E+01 0.168E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0949: real time      0.0956


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.764511    1.051337
  FORCE total and by dimension   18.209684    4.420756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.292805  see above
  kinetic energy EKIN   =        12.133822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158983 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2548: real time      0.3075
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135933.35 KBytes
  max/ min on nodes  :       6983.71       4309.59

    ORTHCH:  cpu time      0.2866: real time      0.2889
     LOOP+:  cpu time     11.7429: real time     11.8972


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7879: real time      3.8193
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9530: real time      3.9859

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7662470E-01  (-0.1714229E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9250023 magnetization 

  free energy =  -0.181021616964E+04  energy without entropy=  -0.181021616964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0661
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2982: real time      0.3006
  RMM-DIIS:  cpu time      1.4799: real time      1.4923
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0841: real time      0.0846
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0214: real time      2.0381

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1416838E-02  (-0.1471562E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9252411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5851
  0.5851

  free energy =  -0.181021758648E+04  energy without entropy=  -0.181021758648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2881: real time      0.2905
  RMM-DIIS:  cpu time      1.7520: real time      1.7669
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2765: real time      2.2955

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3642601E-03  (-0.3691948E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9254703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7010
  0.7010  0.7010

  free energy =  -0.181021795074E+04  energy without entropy=  -0.181021795074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2850: real time      0.2874
  RMM-DIIS:  cpu time      1.1702: real time      1.1806
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6275

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.1990042E-04  (-0.3781941E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9254703 magnetization 

  free energy =  -0.181021797064E+04  energy without entropy=  -0.181021797064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8593: real time      0.8652
    FORCOR:  cpu time      0.1403: real time      0.1411
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.21797064 eV

  energy  without entropy=    -1810.21797064  energy(sigma->0) =    -1810.21797064
 
 d Force =-0.7510840E-01[-0.135E+00,-0.157E-01]  d Energy =-0.7483403E-01-0.274E-03
 d Force =-0.1519873E+01[-0.178E+01,-0.126E+01]  d Ewald  =-0.1519914E+01 0.416E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     5.071146    1.062710
  FORCE total and by dimension   18.406669    4.786424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.217971  see above
  kinetic energy EKIN   =        12.059104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158867 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.907
 mean temperature <T/S>/<1/S>  :   314.907

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2848: real time      0.3299
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135933.82 KBytes
  max/ min on nodes  :       6983.52       4305.47

    ORTHCH:  cpu time      0.3515: real time      0.3540
     LOOP+:  cpu time     11.8167: real time     11.9606


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0684
    SETDIJ:  cpu time      0.0194: real time      0.0196
     EDDAV:  cpu time      3.6205: real time      3.6507
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7844: real time      3.8164

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8571594E-01  (-0.2021962E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9269782 magnetization 

  free energy =  -0.181013223480E+04  energy without entropy=  -0.181013223480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2914: real time      0.2938
  RMM-DIIS:  cpu time      1.4596: real time      1.4720
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9850: real time      2.0016

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1307412E-02  (-0.1370766E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9260925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  0.7848

  free energy =  -0.181013354221E+04  energy without entropy=  -0.181013354221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2836: real time      0.2859
  RMM-DIIS:  cpu time      1.7307: real time      1.7459
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2482: real time      2.2675

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3107103E-03  (-0.3147179E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9256755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  0.7852  0.7852

  free energy =  -0.181013385292E+04  energy without entropy=  -0.181013385292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2841: real time      0.2869
  RMM-DIIS:  cpu time      1.2186: real time      1.2304
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6594: real time      1.6753

 eigenvalue-minimisations  :  1123
 total energy-change (2. order) :-0.2022745E-04  (-0.3426924E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9256755 magnetization 

  free energy =  -0.181013387315E+04  energy without entropy=  -0.181013387315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8023: real time      0.8084
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.13387315 eV

  energy  without entropy=    -1810.13387315  energy(sigma->0) =    -1810.13387315
 
 d Force =-0.8430604E-01[-0.142E+00,-0.269E-01]  d Energy =-0.8409749E-01-0.209E-03
 d Force =-0.1539971E+01[-0.179E+01,-0.129E+01]  d Ewald  =-0.1540036E+01 0.655E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     5.378191    1.076177
  FORCE total and by dimension   18.639935    5.138974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.133873  see above
  kinetic energy EKIN   =        11.975259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158614 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.2544: real time      0.2877
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135936.79 KBytes
  max/ min on nodes  :       6984.62       4306.16

    ORTHCH:  cpu time      0.3166: real time      0.3190
     LOOP+:  cpu time     11.4894: real time     11.6302


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.5768: real time      3.6075
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7396: real time      3.7718

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.8729804E-01  (-0.1917679E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9267800 magnetization 

  free energy =  -0.181004655488E+04  energy without entropy=  -0.181004655488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2898: real time      0.2922
  RMM-DIIS:  cpu time      1.5236: real time      1.5364
    ORTHCH:  cpu time      0.0912: real time      0.0918
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0683: real time      2.0853

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1279622E-02  (-0.1347149E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9267452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  0.7468

  free energy =  -0.181004783450E+04  energy without entropy=  -0.181004783450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0723
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7068: real time      1.7219
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2237: real time      2.2479

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.2791682E-03  (-0.2862216E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9267841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526  0.6526

  free energy =  -0.181004811367E+04  energy without entropy=  -0.181004811367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2943: real time      0.2968
  RMM-DIIS:  cpu time      1.1852: real time      1.1955
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6365: real time      1.6505

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) :-0.2295537E-04  (-0.3332231E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9267841 magnetization 

  free energy =  -0.181004813663E+04  energy without entropy=  -0.181004813663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1410: real time      0.1417
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      0.8030: real time      0.8089
    FORCOR:  cpu time      0.1241: real time      0.1252
    FORHAR:  cpu time      0.0611: real time      0.0614
    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  =     -1810.04813663 eV

  energy  without entropy=    -1810.04813663  energy(sigma->0) =    -1810.04813663
 
 d Force =-0.8589093E-01[-0.141E+00,-0.304E-01]  d Energy =-0.8573652E-01-0.154E-03
 d Force =-0.1509817E+01[-0.175E+01,-0.127E+01]  d Ewald  =-0.1509882E+01 0.652E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0942: 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     5.661383    1.090131
  FORCE total and by dimension   18.881625    5.455680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.048137  see above
  kinetic energy EKIN   =        11.889856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158280 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2565: real time      0.3074
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135938.36 KBytes
  max/ min on nodes  :       6982.15       4305.46

    ORTHCH:  cpu time      0.2846: real time      0.2868
     LOOP+:  cpu time     11.5240: real time     11.6774


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6538: real time      3.6842
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8188: real time      3.8508

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8095460E-01  (-0.1423756E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9282479 magnetization 

  free energy =  -0.180996715907E+04  energy without entropy=  -0.180996715907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0973: real time      0.0980
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2948: real time      0.2972
  RMM-DIIS:  cpu time      1.5460: real time      1.5589
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1059: real time      2.1231

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1379953E-02  (-0.1422652E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9273467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5441
  0.5441

  free energy =  -0.180996853902E+04  energy without entropy=  -0.180996853902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0686
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3384: real time      0.3409
  RMM-DIIS:  cpu time      1.7405: real time      1.7553
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3132: real time      2.3329

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3744073E-03  (-0.3802495E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9269247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  0.5611  0.5611

  free energy =  -0.180996891343E+04  energy without entropy=  -0.180996891343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.1259: real time      1.1361
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5653: real time      1.5790

 eigenvalue-minimisations  :  1097
 total energy-change (2. order) :-0.2039260E-04  (-0.3441645E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9269247 magnetization 

  free energy =  -0.180996893382E+04  energy without entropy=  -0.180996893382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8053: real time      0.8111
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1809.96893382 eV

  energy  without entropy=    -1809.96893382  energy(sigma->0) =    -1809.96893382
 
 d Force =-0.7948674E-01[-0.133E+00,-0.261E-01]  d Energy =-0.7920280E-01-0.284E-03
 d Force =-0.1427715E+01[-0.166E+01,-0.120E+01]  d Ewald  =-0.1427781E+01 0.667E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.907007    1.103474
  FORCE total and by dimension   19.112726    5.724342
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.968934  see above
  kinetic energy EKIN   =        11.810831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158102 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2546: real time      0.3008
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135943.60 KBytes
  max/ min on nodes  :       6981.87       4304.49

    ORTHCH:  cpu time      0.2841: real time      0.2865
     LOOP+:  cpu time     11.5869: real time     11.7310


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6710: real time      3.7023
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8360: real time      3.8687

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6667940E-01  (-0.1930628E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9272705 magnetization 

  free energy =  -0.180990223403E+04  energy without entropy=  -0.180990223403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3758: real time      0.3789
  RMM-DIIS:  cpu time      1.4641: real time      1.4768
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0749: real time      2.0924

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1309826E-02  (-0.1392243E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9277198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5256
  0.5256

  free energy =  -0.180990354385E+04  energy without entropy=  -0.180990354385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2805: real time      0.2828
  RMM-DIIS:  cpu time      1.7733: real time      1.7885
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2878: real time      2.3070

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3356043E-03  (-0.3427331E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9280912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  0.7787  0.7787

  free energy =  -0.180990387946E+04  energy without entropy=  -0.180990387946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0689
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.1842: real time      1.1944
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6225: real time      1.6376

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.4248664E-05  (-0.3862248E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9280912 magnetization 

  free energy =  -0.180990388371E+04  energy without entropy=  -0.180990388371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0472: real time      0.0476
    FORNL :  cpu time      0.8029: real time      0.8087
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1809.90388371 eV

  energy  without entropy=    -1809.90388371  energy(sigma->0) =    -1809.90388371
 
 d Force =-0.6529764E-01[-0.117E+00,-0.139E-01]  d Energy =-0.6505012E-01-0.248E-03
 d Force =-0.1296082E+01[-0.151E+01,-0.108E+01]  d Ewald  =-0.1296133E+01 0.504E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.095040    1.114628
  FORCE total and by dimension   19.305928    5.927489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.903884  see above
  kinetic energy EKIN   =        11.745915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.157968 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2654: real time      0.2783
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135941.73 KBytes
  max/ min on nodes  :       6982.64       4304.68

    ORTHCH:  cpu time      0.2847: real time      0.2869
     LOOP+:  cpu time     11.6451: real time     11.7578


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0687
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7265: real time      3.7579
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8915: real time      3.9244

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4599005E-01  (-0.2097379E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9292075 magnetization 

  free energy =  -0.180985788941E+04  energy without entropy=  -0.180985788941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0200: real time      0.0202
    EDDIAG:  cpu time      0.3341: real time      0.3366
  RMM-DIIS:  cpu time      1.4838: real time      1.4970
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0528: real time      2.0702

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1265101E-02  (-0.1353087E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9282263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5743
  0.5743

  free energy =  -0.180985915451E+04  energy without entropy=  -0.180985915451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2873: real time      0.2897
  RMM-DIIS:  cpu time      1.7109: real time      1.7258
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2340: real time      2.2530

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.2880260E-03  (-0.2980143E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9277712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  0.7896  0.7896

  free energy =  -0.180985944254E+04  energy without entropy=  -0.180985944254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2831: real time      0.2872
  RMM-DIIS:  cpu time      1.1713: real time      1.1820
    ORTHCH:  cpu time      0.0698: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6114: real time      1.6276

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.3948771E-05  (-0.3701392E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9277712 magnetization 

  free energy =  -0.180985944649E+04  energy without entropy=  -0.180985944649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8047: real time      0.8108
    FORCOR:  cpu time      0.5505: real time      0.5525
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.85944649 eV

  energy  without entropy=    -1809.85944649  energy(sigma->0) =    -1809.85944649
 
 d Force =-0.4461144E-01[-0.945E-01, 0.530E-02]  d Energy =-0.4443722E-01-0.174E-03
 d Force =-0.1120846E+01[-0.133E+01,-0.911E+00]  d Ewald  =-0.1120873E+01 0.273E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.205170    1.122583
  FORCE total and by dimension   19.443710    6.044375
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.859446  see above
  kinetic energy EKIN   =        11.701563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.157884 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3325: real time      0.3701
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135948.74 KBytes
  max/ min on nodes  :       6980.88       4301.93

    ORTHCH:  cpu time      0.3020: real time      0.3045
     LOOP+:  cpu time     12.0959: real time     12.2351


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6689: real time      3.7012
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0779: real time      0.0785
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8367: real time      3.8705

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2083982E-01  (-0.1281626E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9274399 magnetization 

  free energy =  -0.180983860272E+04  energy without entropy=  -0.180983860272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2880: real time      0.2904
  RMM-DIIS:  cpu time      1.4606: real time      1.4741
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9835: real time      2.0009

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1101490E-02  (-0.1154663E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9281072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  0.6392

  free energy =  -0.180983970421E+04  energy without entropy=  -0.180983970421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.7368: real time      1.7519
    ORTHCH:  cpu time      0.0706: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2520: real time      2.2716

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.2930351E-03  (-0.3024582E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9284773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6252
  0.6252  0.6252

  free energy =  -0.180983999725E+04  energy without entropy=  -0.180983999725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2857: real time      0.2881
  RMM-DIIS:  cpu time      1.0693: real time      1.0789
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5131: real time      1.5264

 eigenvalue-minimisations  :  1035
 total energy-change (2. order) :-0.1144756E-04  (-0.2772288E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9284773 magnetization 

  free energy =  -0.180984000869E+04  energy without entropy=  -0.180984000869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8403: real time      0.8467
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1809.84000869 eV

  energy  without entropy=    -1809.84000869  energy(sigma->0) =    -1809.84000869
 
 d Force =-0.1957955E-01[-0.687E-01, 0.296E-01]  d Energy =-0.1943779E-01-0.142E-03
 d Force =-0.9113205E+00[-0.112E+01,-0.707E+00]  d Ewald  =-0.9113274E+00 0.690E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.228999    1.126908
  FORCE total and by dimension   19.518613    6.068386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.840009  see above
  kinetic energy EKIN   =        11.682101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.157907 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2497: real time      0.2890
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135949.14 KBytes
  max/ min on nodes  :       6982.16       4301.65

    ORTHCH:  cpu time      0.2872: real time      0.2896
     LOOP+:  cpu time     11.4035: real time     11.5419


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8350: real time      3.8665
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0788: real time      0.0793
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0031: real time      4.0361

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6007571E-02  (-0.2142291E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9287183 magnetization 

  free energy =  -0.180984600482E+04  energy without entropy=  -0.180984600482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4664: real time      1.4797
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9894: real time      2.0067

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1276178E-02  (-0.1343070E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9280357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7156
  0.7156

  free energy =  -0.180984728099E+04  energy without entropy=  -0.180984728099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0185: real time      0.0185
    EDDIAG:  cpu time      0.3449: real time      0.3473
  RMM-DIIS:  cpu time      1.7502: real time      1.7656
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3285: real time      2.3481

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.2978376E-03  (-0.3055574E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9277358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6541
  0.6541  0.6541

  free energy =  -0.180984757883E+04  energy without entropy=  -0.180984757883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.1049
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.1394: real time      1.1498
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5767: real time      1.6292

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1746965E-04  (-0.3334362E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9277358 magnetization 

  free energy =  -0.180984759630E+04  energy without entropy=  -0.180984759630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8391: real time      0.8454
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.84759630 eV

  energy  without entropy=    -1809.84759630  energy(sigma->0) =    -1809.84759630
 
 d Force = 0.7383068E-02[-0.415E-01, 0.563E-01]  d Energy = 0.7587609E-02-0.205E-03
 d Force =-0.6788618E+00[-0.879E+00,-0.478E+00]  d Ewald  =-0.6788486E+00-0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: 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     6.159068    1.127318
  FORCE total and by dimension   19.525718    5.991884
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.847596  see above
  kinetic energy EKIN   =        11.689449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158148 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2536: real time      0.2665
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135942.61 KBytes
  max/ min on nodes  :       6982.81       4301.58

    ORTHCH:  cpu time      0.2843: real time      0.2865
     LOOP+:  cpu time     11.7137: real time     11.8642


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.6302: real time      3.6612
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0770: real time      0.0775
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7957: real time      3.8282

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3226441E-01  (-0.1385824E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9265197 magnetization 

  free energy =  -0.180987984324E+04  energy without entropy=  -0.180987984324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2897: real time      0.2922
  RMM-DIIS:  cpu time      1.4648: real time      1.4778
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9887: real time      2.0059

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1386650E-02  (-0.1465487E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9275772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6547
  0.6547

  free energy =  -0.180988122989E+04  energy without entropy=  -0.180988122989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0871
    SETDIJ:  cpu time      0.0186: real time      0.0186
    EDDIAG:  cpu time      0.4114: real time      0.4141
  RMM-DIIS:  cpu time      1.8452: real time      1.8631
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.5092: real time      2.5316

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3853185E-03  (-0.3978325E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9280581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5682
  0.5682  0.5682

  free energy =  -0.180988161521E+04  energy without entropy=  -0.180988161521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0723
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2787: real time      0.2813
  RMM-DIIS:  cpu time      1.1186: real time      1.1297
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5584: real time      1.5743

 eigenvalue-minimisations  :  1098
 total energy-change (2. order) :-0.1802484E-04  (-0.3416772E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9280581 magnetization 

  free energy =  -0.180988163323E+04  energy without entropy=  -0.180988163323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8019: real time      0.8086
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0604: real time      0.0608
    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  =     -1809.88163323 eV

  energy  without entropy=    -1809.88163323  energy(sigma->0) =    -1809.88163323
 
 d Force = 0.3384199E-01[-0.155E-01, 0.832E-01]  d Energy = 0.3403693E-01-0.195E-03
 d Force =-0.4362052E+00[-0.636E+00,-0.236E+00]  d Ewald  =-0.4361714E+00-0.338E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: 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     5.998310    1.124003
  FORCE total and by dimension   19.468296    5.819004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.881633  see above
  kinetic energy EKIN   =        11.723112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.158521 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2574: real time      0.2707
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135951.09 KBytes
  max/ min on nodes  :       6983.24       4299.33

    ORTHCH:  cpu time      0.2869: real time      0.2891
     LOOP+:  cpu time     11.6372: real time     11.7541


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0687
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6992: real time      3.7291
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8632: real time      3.8949

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5592811E-01  (-0.2530595E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9274376 magnetization 

  free energy =  -0.180993754331E+04  energy without entropy=  -0.180993754331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2890: real time      0.2914
  RMM-DIIS:  cpu time      1.5119: real time      1.5253
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0363: real time      2.0539

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1438259E-02  (-0.1564379E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9268381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.180993898157E+04  energy without entropy=  -0.180993898157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2860: real time      0.2883
  RMM-DIIS:  cpu time      1.7275: real time      1.7423
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2464: real time      2.2651

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.3322671E-03  (-0.3438785E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9265864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7168
  0.7168  0.7168

  free energy =  -0.180993931384E+04  energy without entropy=  -0.180993931384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.2033: real time      1.2152
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6424: real time      1.6579

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.6737791E-05  (-0.4168438E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9265864 magnetization 

  free energy =  -0.180993932058E+04  energy without entropy=  -0.180993932058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8090
    FORCOR:  cpu time      0.1236: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.93932058 eV

  energy  without entropy=    -1809.93932058  energy(sigma->0) =    -1809.93932058
 
 d Force = 0.5750020E-01[ 0.720E-02, 0.108E+00]  d Energy = 0.5768735E-01-0.187E-03
 d Force =-0.1957259E+00[-0.398E+00, 0.703E-02]  d Ewald  =-0.1956917E+00-0.342E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     5.749030    1.117667
  FORCE total and by dimension   19.358555    5.552605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.939321  see above
  kinetic energy EKIN   =        11.780317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.159003 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.2574: real time      0.2722
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135957.42 KBytes
  max/ min on nodes  :       6982.40       4299.61

    ORTHCH:  cpu time      0.2861: real time      0.2885
     LOOP+:  cpu time     11.5911: real time     11.7057


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6614: real time      3.6933
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.8247: real time      3.8581

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7513300E-01  (-0.1534217E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9234792 magnetization 

  free energy =  -0.181001444684E+04  energy without entropy=  -0.181001444684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0937
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2898: real time      0.2923
  RMM-DIIS:  cpu time      1.5825: real time      1.5955
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1326: real time      2.1499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1171434E-02  (-0.1329109E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9254143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.6548

  free energy =  -0.181001561827E+04  energy without entropy=  -0.181001561827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2812: real time      0.2836
  RMM-DIIS:  cpu time      1.7151: real time      1.7298
    ORTHCH:  cpu time      0.0812: real time      0.0817
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2406: real time      2.2595

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3173672E-03  (-0.3289893E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9264707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  0.7741  0.7741

  free energy =  -0.181001593564E+04  energy without entropy=  -0.181001593564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.1236: real time      1.1361
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5623: real time      1.5785

 eigenvalue-minimisations  :  1109
 total energy-change (2. order) : 0.3877598E-05  (-0.3577022E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9264707 magnetization 

  free energy =  -0.181001593176E+04  energy without entropy=  -0.181001593176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8016: real time      0.8075
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.01593176 eV

  energy  without entropy=    -1810.01593176  energy(sigma->0) =    -1810.01593176
 
 d Force = 0.7647659E-01[ 0.248E-01, 0.128E+00]  d Energy = 0.7661118E-01-0.135E-03
 d Force = 0.3111382E-01[-0.176E+00, 0.239E+00]  d Ewald  = 0.3114171E-01-0.279E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.429084    1.109591
  FORCE total and by dimension   19.218685    5.209702
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.015932  see above
  kinetic energy EKIN   =        11.856425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.159507 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   304.936
 mean temperature <T/S>/<1/S>  :   304.936

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2643: real time      0.3221
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135962.25 KBytes
  max/ min on nodes  :       6983.27       4297.42

    ORTHCH:  cpu time      0.2881: real time      0.2904
     LOOP+:  cpu time     11.5534: real time     11.7115


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8693: real time      3.9011
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0339: real time      4.0671

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8784620E-01  (-0.2132348E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9250959 magnetization 

  free energy =  -0.181010378184E+04  energy without entropy=  -0.181010378184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2913: real time      0.2937
  RMM-DIIS:  cpu time      1.4678: real time      1.4803
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9926: real time      2.0093

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1514242E-02  (-0.1666307E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9249484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  0.6487

  free energy =  -0.181010529608E+04  energy without entropy=  -0.181010529608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.7263: real time      1.7414
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2413: real time      2.2606

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3953191E-03  (-0.4040461E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9248228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588  0.7588

  free energy =  -0.181010569140E+04  energy without entropy=  -0.181010569140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.2255: real time      1.2363
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6651: real time      1.6797

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2993140E-05  (-0.4372796E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9248228 magnetization 

  free energy =  -0.181010569440E+04  energy without entropy=  -0.181010569440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8001: real time      0.8061
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.10569440 eV

  energy  without entropy=    -1810.10569440  energy(sigma->0) =    -1810.10569440
 
 d Force = 0.8959917E-01[ 0.364E-01, 0.143E+00]  d Energy = 0.8976263E-01-0.163E-03
 d Force = 0.2349738E+00[ 0.208E-01, 0.449E+00]  d Ewald  = 0.2349786E+00-0.478E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     5.056381    1.100451
  FORCE total and by dimension   19.060373    4.810397
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.105694  see above
  kinetic energy EKIN   =        11.945618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.160077 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2853: real time      0.3305
    FEWALD:  cpu time      0.0143: real time      0.0143

 real space projection operators:
  total allocation   :     135959.81 KBytes
  max/ min on nodes  :       6983.98       4299.17

    ORTHCH:  cpu time      0.3036: real time      0.3061
     LOOP+:  cpu time     11.7654: real time     11.9106


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time      3.6486: real time      3.6795
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8135: real time      3.8459

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.9460899E-01  (-0.2166343E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9216719 magnetization 

  free energy =  -0.181020030039E+04  energy without entropy=  -0.181020030039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2935: real time      0.2958
  RMM-DIIS:  cpu time      1.4597: real time      1.4724
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9890: real time      2.0058

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1540874E-02  (-0.1661268E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9234214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.181020184126E+04  energy without entropy=  -0.181020184126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2827: real time      0.2849
  RMM-DIIS:  cpu time      1.7606: real time      1.7762
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2769: real time      2.2966

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3918233E-03  (-0.3914483E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9243340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302  0.7302

  free energy =  -0.181020223309E+04  energy without entropy=  -0.181020223309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0198
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.1877: real time      1.1984
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6424

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.1715857E-04  (-0.4405252E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9243340 magnetization 

  free energy =  -0.181020225024E+04  energy without entropy=  -0.181020225024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8026: real time      0.8083
    FORCOR:  cpu time      0.1252: real time      0.1257
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.20225024 eV

  energy  without entropy=    -1810.20225024  energy(sigma->0) =    -1810.20225024
 
 d Force = 0.9639292E-01[ 0.416E-01, 0.151E+00]  d Energy = 0.9655585E-01-0.163E-03
 d Force = 0.4088339E+00[ 0.187E+00, 0.631E+00]  d Ewald  = 0.4088115E+00 0.224E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.642911    1.091286
  FORCE total and by dimension   18.901634    4.366050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.202250  see above
  kinetic energy EKIN   =        12.041605
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.160646 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2586: real time      0.2762
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135953.66 KBytes
  max/ min on nodes  :       6983.81       4299.56

    ORTHCH:  cpu time      0.3641: real time      0.3667
     LOOP+:  cpu time     11.5843: real time     11.7066


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0723
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time      3.7065: real time      3.7368
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.8771: real time      3.9090

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9547189E-01  (-0.2206797E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9225489 magnetization 

  free energy =  -0.181029770498E+04  energy without entropy=  -0.181029770498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0677
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4645: real time      1.4766
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9889: real time      2.0050

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1434988E-02  (-0.1571594E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9227171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  0.6643

  free energy =  -0.181029913997E+04  energy without entropy=  -0.181029913997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2850: real time      0.2874
  RMM-DIIS:  cpu time      1.7566: real time      1.7720
    ORTHCH:  cpu time      0.0728: real time      0.0733
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2776: real time      2.2972

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.3437480E-03  (-0.3480969E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9228064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  0.6841  0.6841

  free energy =  -0.181029948372E+04  energy without entropy=  -0.181029948372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0874
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3351: real time      0.3376
  RMM-DIIS:  cpu time      1.1973: real time      1.2078
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7087: real time      1.7240

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.1380100E-04  (-0.4111366E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9228064 magnetization 

  free energy =  -0.181029949752E+04  energy without entropy=  -0.181029949752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8014: real time      0.8076
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.29949752 eV

  energy  without entropy=    -1810.29949752  energy(sigma->0) =    -1810.29949752
 
 d Force = 0.9706064E-01[ 0.410E-01, 0.153E+00]  d Energy = 0.9724727E-01-0.187E-03
 d Force = 0.5483576E+00[ 0.319E+00, 0.778E+00]  d Ewald  = 0.5483001E+00 0.575E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.213813    1.082717
  FORCE total and by dimension   18.753208    3.905011
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.299498  see above
  kinetic energy EKIN   =        12.138288
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.161209 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2579: real time      0.2738
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135963.16 KBytes
  max/ min on nodes  :       6985.19       4301.72

    ORTHCH:  cpu time      0.2846: real time      0.2869
     LOOP+:  cpu time     11.6560: real time     11.7715


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.5971: real time      3.6283
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7596: real time      3.7924

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.9056489E-01  (-0.2012351E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9199293 magnetization 

  free energy =  -0.181039004861E+04  energy without entropy=  -0.181039004861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2910: real time      0.2935
  RMM-DIIS:  cpu time      1.4629: real time      1.4759
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9897: real time      2.0069

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1392703E-02  (-0.1542543E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9214281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.181039144131E+04  energy without entropy=  -0.181039144131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.3453: real time      0.3519
  RMM-DIIS:  cpu time      1.7303: real time      1.7453
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3096: real time      2.3330

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3594305E-03  (-0.3640192E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9221786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  0.7672  0.7672

  free energy =  -0.181039180074E+04  energy without entropy=  -0.181039180074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2821: real time      0.2854
  RMM-DIIS:  cpu time      1.2472: real time      1.2588
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6862: real time      1.7024

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1201533E-04  (-0.4148800E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9221786 magnetization 

  free energy =  -0.181039181276E+04  energy without entropy=  -0.181039181276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8019: real time      0.8076
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.39181276 eV

  energy  without entropy=    -1810.39181276  energy(sigma->0) =    -1810.39181276
 
 d Force = 0.9214412E-01[ 0.348E-01, 0.149E+00]  d Energy = 0.9231524E-01-0.171E-03
 d Force = 0.6516126E+00[ 0.414E+00, 0.889E+00]  d Ewald  = 0.6515296E+00 0.830E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.776321    1.075204
  FORCE total and by dimension   18.623077    3.434408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.391813  see above
  kinetic energy EKIN   =        12.230105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.161708 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2568: real time      0.3000
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135955.89 KBytes
  max/ min on nodes  :       6985.58       4300.43

    ORTHCH:  cpu time      0.2848: real time      0.2870
     LOOP+:  cpu time     11.5284: real time     11.6767


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0655
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time      3.6397: real time      3.6701
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8037: real time      3.8356

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8051996E-01  (-0.1860810E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9200824 magnetization 

  free energy =  -0.181047232070E+04  energy without entropy=  -0.181047232070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0688
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2896: real time      0.2918
  RMM-DIIS:  cpu time      1.4705: real time      1.4831
    ORTHCH:  cpu time      0.0717: real time      0.0723
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9958: real time      2.0124

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1656604E-02  (-0.1808775E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9207645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6826
  0.6826

  free energy =  -0.181047397730E+04  energy without entropy=  -0.181047397730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0887
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.7959: real time      1.8113
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3343: real time      2.3538

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4712746E-03  (-0.4706932E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9211092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  0.7559  0.7559

  free energy =  -0.181047444858E+04  energy without entropy=  -0.181047444858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2842: real time      0.2870
  RMM-DIIS:  cpu time      1.2190: real time      1.2296
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6611: real time      1.6758

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.1784132E-04  (-0.4719546E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9211092 magnetization 

  free energy =  -0.181047446642E+04  energy without entropy=  -0.181047446642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8003: real time      0.8063
    FORCOR:  cpu time      0.1227: real time      0.1234
    FORHAR:  cpu time      0.0620: real time      0.0622
    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  =     -1810.47446642 eV

  energy  without entropy=    -1810.47446642  energy(sigma->0) =    -1810.47446642
 
 d Force = 0.8248564E-01[ 0.243E-01, 0.141E+00]  d Energy = 0.8265366E-01-0.168E-03
 d Force = 0.7190098E+00[ 0.474E+00, 0.964E+00]  d Ewald  = 0.7189002E+00 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.347075    1.069175
  FORCE total and by dimension   18.518661    2.973801
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.474466  see above
  kinetic energy EKIN   =        12.312325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.162142 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2558: real time      0.3023
    FEWALD:  cpu time      0.0103: real time      0.0105

 real space projection operators:
  total allocation   :     135946.50 KBytes
  max/ min on nodes  :       6983.45       4300.09

    ORTHCH:  cpu time      0.2870: real time      0.2892
     LOOP+:  cpu time     11.5786: real time     11.7234


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0663
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      5.1640: real time      5.2091
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.3284: real time      5.3751

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6731698E-01  (-0.2805508E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9187687 magnetization 

  free energy =  -0.181054176556E+04  energy without entropy=  -0.181054176556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2915: real time      0.2939
  RMM-DIIS:  cpu time      1.4649: real time      1.4774
    ORTHCH:  cpu time      0.0717: real time      0.0721
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9914: real time      2.0080

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1669106E-02  (-0.1753745E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9200631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.181054343466E+04  energy without entropy=  -0.181054343466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.7283: real time      1.7444
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2448: real time      2.2651

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4047770E-03  (-0.4005875E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9207010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6889
  0.6889  0.6889

  free energy =  -0.181054383944E+04  energy without entropy=  -0.181054383944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2846: real time      0.2877
  RMM-DIIS:  cpu time      1.2039: real time      1.2148
    ORTHCH:  cpu time      0.0718: real time      0.0724
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6462: real time      1.6615

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2622855E-04  (-0.4563354E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9207010 magnetization 

  free energy =  -0.181054386567E+04  energy without entropy=  -0.181054386567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8085
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.54386567 eV

  energy  without entropy=    -1810.54386567  energy(sigma->0) =    -1810.54386567
 
 d Force = 0.6920737E-01[ 0.104E-01, 0.128E+00]  d Energy = 0.6939925E-01-0.192E-03
 d Force = 0.7525910E+00[ 0.501E+00, 0.100E+01]  d Ewald  = 0.7524694E+00 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     2.988481    1.064763
  FORCE total and by dimension   18.442234    2.893889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.543866  see above
  kinetic energy EKIN   =        12.381335
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.162531 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3173: real time      0.3628
    FEWALD:  cpu time      0.0228: real time      0.0229

 real space projection operators:
  total allocation   :     135952.78 KBytes
  max/ min on nodes  :       6982.89       4302.84

    ORTHCH:  cpu time      0.2861: real time      0.2884
     LOOP+:  cpu time     13.0711: real time     13.2307


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.7720: real time      3.8029
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9372: real time      3.9696

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5156200E-01  (-0.2358354E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9195801 magnetization 

  free energy =  -0.181059540144E+04  energy without entropy=  -0.181059540144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4604: real time      1.4733
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9835: real time      2.0004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1494752E-02  (-0.1574897E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9199796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5977
  0.5977

  free energy =  -0.181059689620E+04  energy without entropy=  -0.181059689620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.7678: real time      1.7834
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2854: real time      2.3050

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3547394E-03  (-0.3577600E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9202124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.6477  0.6477

  free energy =  -0.181059725093E+04  energy without entropy=  -0.181059725093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2817: real time      0.2851
  RMM-DIIS:  cpu time      1.1997: real time      1.2105
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6389: real time      1.6545

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2033308E-04  (-0.4005888E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9202124 magnetization 

  free energy =  -0.181059727127E+04  energy without entropy=  -0.181059727127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8016: real time      0.8075
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.59727127 eV

  energy  without entropy=    -1810.59727127  energy(sigma->0) =    -1810.59727127
 
 d Force = 0.5320044E-01[-0.615E-02, 0.113E+00]  d Energy = 0.5340560E-01-0.205E-03
 d Force = 0.7559366E+00[ 0.500E+00, 0.101E+01]  d Ewald  = 0.7558160E+00 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.979481    1.061807
  FORCE total and by dimension   18.391037    2.877920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.597271  see above
  kinetic energy EKIN   =        12.434406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.162865 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2586: real time      0.2742
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135951.20 KBytes
  max/ min on nodes  :       6981.41       4305.10

    ORTHCH:  cpu time      0.3602: real time      0.3627
     LOOP+:  cpu time     11.7164: real time     11.8362


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0690
    SETDIJ:  cpu time      0.0356: real time      0.0358
     EDDAV:  cpu time      3.7135: real time      3.7451
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8969: real time      3.9301

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3359803E-01  (-0.1744036E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9187598 magnetization 

  free energy =  -0.181063084897E+04  energy without entropy=  -0.181063084897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0679
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      2.2630: real time      2.2781
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7867: real time      2.8058

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1567068E-02  (-0.1680065E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9197790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942

  free energy =  -0.181063241604E+04  energy without entropy=  -0.181063241604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.4017: real time      0.4045
  RMM-DIIS:  cpu time      1.8108: real time      1.8361
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4459: real time      2.4757

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4402960E-03  (-0.4466731E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9203159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7047
  0.7047  0.7047

  free energy =  -0.181063285633E+04  energy without entropy=  -0.181063285633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0881
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.1990: real time      1.2095
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6614: real time      1.6756

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.1442260E-04  (-0.4188526E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9203159 magnetization 

  free energy =  -0.181063287076E+04  energy without entropy=  -0.181063287076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8052: real time      0.8108
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1810.63287076 eV

  energy  without entropy=    -1810.63287076  energy(sigma->0) =    -1810.63287076
 
 d Force = 0.3529873E-01[-0.244E-01, 0.950E-01]  d Energy = 0.3559949E-01-0.301E-03
 d Force = 0.7337843E+00[ 0.474E+00, 0.994E+00]  d Ewald  = 0.7336659E+00 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.995730    1.060509
  FORCE total and by dimension   18.368548    2.845038
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.632871  see above
  kinetic energy EKIN   =        12.469652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163219 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2566: real time      0.2696
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135943.51 KBytes
  max/ min on nodes  :       6980.02       4304.06

    ORTHCH:  cpu time      0.2857: real time      0.2880
     LOOP+:  cpu time     12.5907: real time     12.7152


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.7598: real time      3.7916
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9259: real time      3.9591

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1507155E-01  (-0.2745117E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9200783 magnetization 

  free energy =  -0.181064792788E+04  energy without entropy=  -0.181064792788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2902: real time      0.2924
  RMM-DIIS:  cpu time      1.4954: real time      1.5162
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0199: real time      2.0448

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1608552E-02  (-0.1746860E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9202207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.181064953644E+04  energy without entropy=  -0.181064953644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.7597: real time      1.7746
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2763: real time      2.2954

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4016734E-03  (-0.4060441E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9202826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  0.7809  0.7809

  free energy =  -0.181064993811E+04  energy without entropy=  -0.181064993811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2801: real time      0.2824
  RMM-DIIS:  cpu time      1.2045: real time      1.2150
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6427: real time      1.6569

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1258242E-04  (-0.4518528E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9202826 magnetization 

  free energy =  -0.181064995069E+04  energy without entropy=  -0.181064995069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.7991: real time      0.8051
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.64995069 eV

  energy  without entropy=    -1810.64995069  energy(sigma->0) =    -1810.64995069
 
 d Force = 0.1682249E-01[-0.427E-01, 0.763E-01]  d Energy = 0.1707994E-01-0.257E-03
 d Force = 0.6919786E+00[ 0.430E+00, 0.954E+00]  d Ewald  = 0.6918803E+00 0.983E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.068449    1.060749
  FORCE total and by dimension   18.372708    2.794795
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.649951  see above
  kinetic energy EKIN   =        12.486495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163456 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2592: real time      0.2738
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135945.16 KBytes
  max/ min on nodes  :       6980.24       4306.34

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.6633: real time     11.7861


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7963: real time      3.8289
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0737: real time      0.0741
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9600: real time      3.9941

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2574359E-02  (-0.2203610E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9200015 magnetization 

  free energy =  -0.181064736375E+04  energy without entropy=  -0.181064736375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2944: real time      0.2967
  RMM-DIIS:  cpu time      1.5478: real time      1.5604
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0769: real time      2.0936

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1432876E-02  (-0.1531489E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9205283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  0.6311

  free energy =  -0.181064879663E+04  energy without entropy=  -0.181064879663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0868
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2808: real time      0.2833
  RMM-DIIS:  cpu time      1.7403: real time      1.7556
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0772: real time      0.0776
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2767: real time      2.2963

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3495829E-03  (-0.3521076E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9207832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868  0.6868

  free energy =  -0.181064914621E+04  energy without entropy=  -0.181064914621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2806: real time      0.2837
  RMM-DIIS:  cpu time      1.1735: real time      1.1839
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6259

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1717363E-04  (-0.3715853E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9207832 magnetization 

  free energy =  -0.181064916338E+04  energy without entropy=  -0.181064916338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8018: real time      0.8076
    FORCOR:  cpu time      0.1229: real time      0.1236
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.64916338 eV

  energy  without entropy=    -1810.64916338  energy(sigma->0) =    -1810.64916338
 
 d Force =-0.1082406E-02[-0.604E-01, 0.582E-01]  d Energy =-0.7873091E-03-0.295E-03
 d Force = 0.6369801E+00[ 0.375E+00, 0.899E+00]  d Ewald  = 0.6368937E+00 0.864E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.131237    1.062612
  FORCE total and by dimension   18.404973    2.779015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.649163  see above
  kinetic energy EKIN   =        12.485509
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163655 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   318.056
 mean temperature <T/S>/<1/S>  :   318.056

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2712: real time      0.3179
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135944.35 KBytes
  max/ min on nodes  :       6980.98       4307.70

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time     11.7224: real time     11.8695


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.9884: real time      4.0243
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1526: real time      4.1900

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1906738E-01  (-0.1898626E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9212439 magnetization 

  free energy =  -0.181063007883E+04  energy without entropy=  -0.181063007883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2913: real time      0.2936
  RMM-DIIS:  cpu time      1.4596: real time      1.4722
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9838: real time      2.0005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1389475E-02  (-0.1464241E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9213589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5988
  0.5988

  free energy =  -0.181063146830E+04  energy without entropy=  -0.181063146830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2839: real time      0.2862
  RMM-DIIS:  cpu time      1.7313: real time      1.7464
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2481: real time      2.2682

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3425963E-03  (-0.3493986E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9214720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147  0.6147

  free energy =  -0.181063181090E+04  energy without entropy=  -0.181063181090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.1601: real time      1.1704
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5990: real time      1.6128

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.1744862E-04  (-0.3510373E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9214720 magnetization 

  free energy =  -0.181063182835E+04  energy without entropy=  -0.181063182835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7972: real time      0.8032
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.63182835 eV

  energy  without entropy=    -1810.63182835  energy(sigma->0) =    -1810.63182835
 
 d Force =-0.1764173E-01[-0.766E-01, 0.413E-01]  d Energy =-0.1733504E-01-0.307E-03
 d Force = 0.5758945E+00[ 0.315E+00, 0.837E+00]  d Ewald  = 0.5758239E+00 0.705E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1263: real time      0.1349


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.177149    1.066126
  FORCE total and by dimension   18.465841    2.791594
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.631828  see above
  kinetic energy EKIN   =        12.468041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163787 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2571: real time      0.2956
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135939.34 KBytes
  max/ min on nodes  :       6981.06       4307.77

    ORTHCH:  cpu time      0.2852: real time      0.2874
     LOOP+:  cpu time     11.7955: real time     11.9454


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0188
     EDDAV:  cpu time      3.8387: real time      3.8711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0008: real time      4.0348

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3337992E-01  (-0.2290024E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9222490 magnetization 

  free energy =  -0.181059843098E+04  energy without entropy=  -0.181059843098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4591: real time      1.4717
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9828: real time      1.9995

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1581606E-02  (-0.1679440E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9222557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.181060001258E+04  energy without entropy=  -0.181060001258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0685
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.7770: real time      1.7927
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2949: real time      2.3149

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4145257E-03  (-0.4195891E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9222830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931  0.6931

  free energy =  -0.181060042711E+04  energy without entropy=  -0.181060042711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.1840: real time      1.1950
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6226: real time      1.6371

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1858154E-04  (-0.4080112E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9222830 magnetization 

  free energy =  -0.181060044569E+04  energy without entropy=  -0.181060044569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0747
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8016: real time      0.8083
    FORCOR:  cpu time      0.1240: real time      0.1248
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.60044569 eV

  energy  without entropy=    -1810.60044569  energy(sigma->0) =    -1810.60044569
 
 d Force =-0.3168649E-01[-0.898E-01, 0.265E-01]  d Energy =-0.3138266E-01-0.304E-03
 d Force = 0.5158757E+00[ 0.258E+00, 0.774E+00]  d Ewald  = 0.5158273E+00 0.484E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.212749    1.071311
  FORCE total and by dimension   18.555659    2.795428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.600446  see above
  kinetic energy EKIN   =        12.436603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163842 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.3116: real time      0.3252
    FEWALD:  cpu time      0.0159: real time      0.0160

 real space projection operators:
  total allocation   :     135935.66 KBytes
  max/ min on nodes  :       6980.57       4308.10

    ORTHCH:  cpu time      0.2880: real time      0.2901
     LOOP+:  cpu time     11.7631: real time     11.8819


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.6924: real time      3.7233
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8550: real time      3.8874

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4379458E-01  (-0.2892337E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9235224 magnetization 

  free energy =  -0.181055663252E+04  energy without entropy=  -0.181055663252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2922: real time      0.2946
  RMM-DIIS:  cpu time      1.4635: real time      1.4765
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9890: real time      2.0061

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1719228E-02  (-0.1826936E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9233836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6221
  0.6221

  free energy =  -0.181055835175E+04  energy without entropy=  -0.181055835175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.7857: real time      1.8013
    ORTHCH:  cpu time      0.0696: real time      0.0704
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.0880: real time      0.0947
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3217: real time      2.3479

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4304026E-03  (-0.4329665E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9233193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7055
  0.7055  0.7055

  free energy =  -0.181055878215E+04  energy without entropy=  -0.181055878215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.3562: real time      0.3596
  RMM-DIIS:  cpu time      1.2104: real time      1.2217
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7243: real time      1.7402

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1910877E-04  (-0.4477326E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9233193 magnetization 

  free energy =  -0.181055880126E+04  energy without entropy=  -0.181055880126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7963: real time      0.8022
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.55880126 eV

  energy  without entropy=    -1810.55880126  energy(sigma->0) =    -1810.55880126
 
 d Force =-0.4190990E-01[-0.990E-01, 0.152E-01]  d Energy =-0.4164443E-01-0.265E-03
 d Force = 0.4637318E+00[ 0.211E+00, 0.717E+00]  d Ewald  = 0.4637105E+00 0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: 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     3.230264    1.077889
  FORCE total and by dimension   18.669589    2.906558
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.558801  see above
  kinetic energy EKIN   =        12.395004
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163797 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2567: real time      0.2974
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135932.17 KBytes
  max/ min on nodes  :       6981.01       4308.36

    ORTHCH:  cpu time      0.2842: real time      0.2864
     LOOP+:  cpu time     11.6910: real time     11.8397


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0195
     EDDAV:  cpu time      3.7081: real time      3.7402
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8727: real time      3.9063

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4942863E-01  (-0.2968311E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9241358 magnetization 

  free energy =  -0.181050935353E+04  energy without entropy=  -0.181050935353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1098
    SETDIJ:  cpu time      0.0199: real time      0.0201
    EDDIAG:  cpu time      0.2885: real time      0.2912
  RMM-DIIS:  cpu time      1.5030: real time      1.5162
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0891
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0824: real time      2.1004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1763501E-02  (-0.1846726E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9242536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5734
  0.5734

  free energy =  -0.181051111703E+04  energy without entropy=  -0.181051111703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0184: real time      0.0184
    EDDIAG:  cpu time      0.2814: real time      0.2838
  RMM-DIIS:  cpu time      1.7221: real time      1.7380
    ORTHCH:  cpu time      0.0929: real time      0.0935
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0819: real time      0.0824
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2709: real time      2.2910

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4470748E-03  (-0.4474929E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9242967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688  0.6688

  free energy =  -0.181051156410E+04  energy without entropy=  -0.181051156410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2820: real time      0.2851
  RMM-DIIS:  cpu time      1.2109: real time      1.2217
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6502: real time      1.6654

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.2265227E-04  (-0.4514087E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9242967 magnetization 

  free energy =  -0.181051158675E+04  energy without entropy=  -0.181051158675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.8021: real time      0.8080
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.51158675 eV

  energy  without entropy=    -1810.51158675  energy(sigma->0) =    -1810.51158675
 
 d Force =-0.4746900E-01[-0.103E+00, 0.851E-02]  d Energy =-0.4721451E-01-0.254E-03
 d Force = 0.4253568E+00[ 0.178E+00, 0.673E+00]  d Ewald  = 0.4253526E+00 0.420E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.329768    1.085226
  FORCE total and by dimension   18.796663    3.317526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.511587  see above
  kinetic energy EKIN   =        12.347886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163701 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.2564: real time      0.2936
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135942.35 KBytes
  max/ min on nodes  :       6979.91       4305.95

    ORTHCH:  cpu time      0.2864: real time      0.2888
     LOOP+:  cpu time     11.6590: real time     11.7986


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0686
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7198: real time      3.7511
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8838: real time      3.9166

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4960362E-01  (-0.3352639E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9257567 magnetization 

  free energy =  -0.181046196049E+04  energy without entropy=  -0.181046196049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0694
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2912: real time      0.2937
  RMM-DIIS:  cpu time      1.4606: real time      1.4737
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9883: real time      2.0055

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738619E-02  (-0.1832554E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9255355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5644
  0.5644

  free energy =  -0.181046369911E+04  energy without entropy=  -0.181046369911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0955: real time      0.0963
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.4110: real time      0.4138
  RMM-DIIS:  cpu time      1.7189: real time      1.7352
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3927: real time      2.4136

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4092999E-03  (-0.4105466E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9254157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024  0.7024

  free energy =  -0.181046410841E+04  energy without entropy=  -0.181046410841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0931
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2814: real time      0.2851
  RMM-DIIS:  cpu time      1.2340: real time      1.2450
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6983: real time      1.7143

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.1837603E-04  (-0.4537442E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9254157 magnetization 

  free energy =  -0.181046412678E+04  energy without entropy=  -0.181046412678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8013: real time      0.8073
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.46412678 eV

  energy  without entropy=    -1810.46412678  energy(sigma->0) =    -1810.46412678
 
 d Force =-0.4769052E-01[-0.102E+00, 0.687E-02]  d Energy =-0.4745997E-01-0.231E-03
 d Force = 0.4051913E+00[ 0.164E+00, 0.647E+00]  d Ewald  = 0.4052189E+00-0.276E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: 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     3.684188    1.092654
  FORCE total and by dimension   18.925316    3.677745
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.464127  see above
  kinetic energy EKIN   =        12.300558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163569 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.2548: real time      0.2901
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135941.50 KBytes
  max/ min on nodes  :       6980.42       4306.55

    ORTHCH:  cpu time      0.2877: real time      0.2901
     LOOP+:  cpu time     11.7459: real time     11.8982


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.9244: real time      3.9572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.0893: real time      4.1236

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4390743E-01  (-0.2120491E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9271230 magnetization 

  free energy =  -0.181042020097E+04  energy without entropy=  -0.181042020097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.4588: real time      1.4712
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9828: real time      1.9993

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1565225E-02  (-0.1653235E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9266598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  0.5390

  free energy =  -0.181042176620E+04  energy without entropy=  -0.181042176620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7354: real time      1.7509
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2523: real time      2.2717

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4183819E-03  (-0.4234205E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9263838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960  0.6960

  free energy =  -0.181042218458E+04  energy without entropy=  -0.181042218458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.1865: real time      1.1970
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6260: real time      1.6402

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.1440820E-04  (-0.4192282E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9263838 magnetization 

  free energy =  -0.181042219899E+04  energy without entropy=  -0.181042219899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0489: real time      0.0490
    FORNL :  cpu time      0.8022: real time      0.8089
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.42219899 eV

  energy  without entropy=    -1810.42219899  energy(sigma->0) =    -1810.42219899
 
 d Force =-0.4218484E-01[-0.953E-01, 0.110E-01]  d Energy =-0.4192779E-01-0.257E-03
 d Force = 0.4053956E+00[ 0.170E+00, 0.641E+00]  d Ewald  = 0.4054475E+00-0.519E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0941


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.977072    1.099484
  FORCE total and by dimension   19.043630    3.969277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.422199  see above
  kinetic energy EKIN   =        12.258713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163486 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2568: real time      0.2966
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135944.72 KBytes
  max/ min on nodes  :       6981.59       4307.94

    ORTHCH:  cpu time      0.3134: real time      0.3158
     LOOP+:  cpu time     11.7674: real time     11.9074


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0873
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7354: real time      3.7673
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0769: real time      0.0774
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9218: real time      3.9551

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3299694E-01  (-0.2543839E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9276550 magnetization 

  free energy =  -0.181038918764E+04  energy without entropy=  -0.181038918764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0691
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2917: real time      0.2940
  RMM-DIIS:  cpu time      1.4667: real time      1.4798
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9940: real time      2.0112

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1518263E-02  (-0.1604420E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9273800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6032
  0.6032

  free energy =  -0.181039070591E+04  energy without entropy=  -0.181039070591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.7802: real time      1.7968
    ORTHCH:  cpu time      0.1139: real time      0.1147
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0775: real time      0.0780
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3424: real time      2.3634

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3696369E-03  (-0.3703851E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9272191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7285
  0.7285  0.7285

  free energy =  -0.181039107554E+04  energy without entropy=  -0.181039107554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2789: real time      0.2837
  RMM-DIIS:  cpu time      1.1982: real time      1.2090
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6341: real time      1.6513

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.1792025E-04  (-0.4128083E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9272191 magnetization 

  free energy =  -0.181039109346E+04  energy without entropy=  -0.181039109346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8003: real time      0.8064
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.39109346 eV

  energy  without entropy=    -1810.39109346  energy(sigma->0) =    -1810.39109346
 
 d Force =-0.3132029E-01[-0.832E-01, 0.206E-01]  d Energy =-0.3110552E-01-0.215E-03
 d Force = 0.4258553E+00[ 0.196E+00, 0.656E+00]  d Ewald  = 0.4259378E+00-0.825E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.188199    1.104695
  FORCE total and by dimension   19.133874    4.174704
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.391093  see above
  kinetic energy EKIN   =        12.227670
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163424 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2547: real time      0.3156
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135948.44 KBytes
  max/ min on nodes  :       6981.06       4307.99

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.6769: real time     11.8417


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0191
     EDDAV:  cpu time      3.6908: real time      3.7228
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8544: real time      3.8880

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1771818E-01  (-0.2366318E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9279669 magnetization 

  free energy =  -0.181037335736E+04  energy without entropy=  -0.181037335736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0690
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2927: real time      0.2952
  RMM-DIIS:  cpu time      1.4638: real time      1.4774
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9922: real time      2.0101

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1446061E-02  (-0.1516323E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9277677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.181037480343E+04  energy without entropy=  -0.181037480343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.7820: real time      1.7977
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2962: real time      2.3160

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3554853E-03  (-0.3553151E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9276065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023  0.7023

  free energy =  -0.181037515891E+04  energy without entropy=  -0.181037515891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0194
    EDDIAG:  cpu time      0.2802: real time      0.2828
  RMM-DIIS:  cpu time      1.2050: real time      1.2173
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6415: real time      1.6585

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.2163766E-04  (-0.3706392E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9276065 magnetization 

  free energy =  -0.181037518055E+04  energy without entropy=  -0.181037518055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8044: real time      0.8105
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.37518055 eV

  energy  without entropy=    -1810.37518055  energy(sigma->0) =    -1810.37518055
 
 d Force =-0.1609681E-01[-0.671E-01, 0.349E-01]  d Energy =-0.1591292E-01-0.184E-03
 d Force = 0.4637942E+00[ 0.238E+00, 0.689E+00]  d Ewald  = 0.4639098E+00-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.1004


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.304260    1.107274
  FORCE total and by dimension   19.178556    4.282062
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.375181  see above
  kinetic energy EKIN   =        12.211751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163429 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2564: real time      0.2857
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135946.65 KBytes
  max/ min on nodes  :       6981.02       4308.12

    ORTHCH:  cpu time      0.2868: real time      0.2892
     LOOP+:  cpu time     11.5717: real time     11.7127


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7018: real time      3.7339
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8669: real time      3.9005

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2257741E-03  (-0.2379792E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9279377 magnetization 

  free energy =  -0.181037493314E+04  energy without entropy=  -0.181037493314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0913
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2879: real time      0.2901
  RMM-DIIS:  cpu time      1.4775: real time      1.4904
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0215: real time      2.0392

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1737344E-02  (-0.1799402E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9280200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.181037667048E+04  energy without entropy=  -0.181037667048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.7922: real time      1.8112
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3085: real time      2.3315

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4761088E-03  (-0.4746522E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9280385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478  0.6478

  free energy =  -0.181037714659E+04  energy without entropy=  -0.181037714659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2808: real time      0.2832
  RMM-DIIS:  cpu time      1.2395: real time      1.2502
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6774: real time      1.6919

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.3068946E-04  (-0.4232556E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9280385 magnetization 

  free energy =  -0.181037717728E+04  energy without entropy=  -0.181037717728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8012: real time      0.8073
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1810.37717728 eV

  energy  without entropy=    -1810.37717728  energy(sigma->0) =    -1810.37717728
 
 d Force = 0.1771250E-02[-0.489E-01, 0.525E-01]  d Energy = 0.1996731E-02-0.225E-03
 d Force = 0.5141963E+00[ 0.292E+00, 0.737E+00]  d Ewald  = 0.5143503E+00-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.1014


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.315519    1.106824
  FORCE total and by dimension   19.170754    4.281386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.377177  see above
  kinetic energy EKIN   =        12.213578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163599 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2566: real time      0.2898
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135941.30 KBytes
  max/ min on nodes  :       6982.21       4307.48

    ORTHCH:  cpu time      0.2842: real time      0.2865
     LOOP+:  cpu time     11.6568: real time     11.8023


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0689
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7042: real time      3.7365
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8690: real time      3.9030

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1837806E-01  (-0.2973847E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9279712 magnetization 

  free energy =  -0.181039552465E+04  energy without entropy=  -0.181039552465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0697
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2902: real time      0.2924
  RMM-DIIS:  cpu time      1.4742: real time      1.4868
    ORTHCH:  cpu time      0.0724: real time      0.0728
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0003: real time      2.0189

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730091E-02  (-0.1790415E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9280463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.6352

  free energy =  -0.181039725474E+04  energy without entropy=  -0.181039725474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.7585: real time      1.7734
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2750: real time      2.2938

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4387406E-03  (-0.4354199E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9280187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062  0.6062

  free energy =  -0.181039769348E+04  energy without entropy=  -0.181039769348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2824: real time      0.2856
  RMM-DIIS:  cpu time      1.2345: real time      1.2447
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6744: real time      1.6889

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.3294619E-04  (-0.4528741E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9280187 magnetization 

  free energy =  -0.181039772643E+04  energy without entropy=  -0.181039772643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8040: real time      0.8097
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.39772643 eV

  energy  without entropy=    -1810.39772643  energy(sigma->0) =    -1810.39772643
 
 d Force = 0.2037429E-01[-0.303E-01, 0.711E-01]  d Energy = 0.2054915E-01-0.175E-03
 d Force = 0.5703054E+00[ 0.349E+00, 0.792E+00]  d Ewald  = 0.5704869E+00-0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     4.222397    1.103501
  FORCE total and by dimension   19.113203    4.171635
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.397726  see above
  kinetic energy EKIN   =        12.233887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.163839 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   318.491
 mean temperature <T/S>/<1/S>  :   318.491

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2640: real time      0.3051
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135938.39 KBytes
  max/ min on nodes  :       6982.69       4308.58

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.6507: real time     11.7932


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9124: real time      3.9465
       DOS:  cpu time      0.0156: real time      0.0157
    CHARGE:  cpu time      0.0869: real time      0.0874
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1020: real time      4.1377

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3612789E-01  (-0.2602134E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9271847 magnetization 

  free energy =  -0.181043382138E+04  energy without entropy=  -0.181043382138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0693
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2919: real time      0.2941
  RMM-DIIS:  cpu time      1.5402: real time      1.5616
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0679: real time      2.0932

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1516255E-02  (-0.1592581E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9275656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5605
  0.5605

  free energy =  -0.181043533763E+04  energy without entropy=  -0.181043533763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0651
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.7240: real time      1.7403
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2392: real time      2.2594

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4024999E-03  (-0.4043101E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9277556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583  0.6583

  free energy =  -0.181043574013E+04  energy without entropy=  -0.181043574013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.1808: real time      1.1942
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6192: real time      1.6362

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.1951269E-04  (-0.3954085E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9277556 magnetization 

  free energy =  -0.181043575965E+04  energy without entropy=  -0.181043575965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.8049: real time      0.8108
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.43575965 eV

  energy  without entropy=    -1810.43575965  energy(sigma->0) =    -1810.43575965
 
 d Force = 0.3777325E-01[-0.136E-01, 0.892E-01]  d Energy = 0.3803322E-01-0.260E-03
 d Force = 0.6250085E+00[ 0.402E+00, 0.848E+00]  d Ewald  = 0.6252049E+00-0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.029012    1.097272
  FORCE total and by dimension   19.005314    3.953123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.435760  see above
  kinetic energy EKIN   =        12.271474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.164286 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2573: real time      0.5945
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135933.51 KBytes
  max/ min on nodes  :       6984.38       4308.94

    ORTHCH:  cpu time      0.2883: real time      0.2905
     LOOP+:  cpu time     11.8176: real time     12.2680


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.7856: real time      3.8185
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9478: real time      3.9821

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5029763E-01  (-0.2737192E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9262690 magnetization 

  free energy =  -0.181048603777E+04  energy without entropy=  -0.181048603777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2930: real time      0.2954
  RMM-DIIS:  cpu time      1.4685: real time      1.4810
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9956: real time      2.0122

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1501788E-02  (-0.1612547E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9268007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5703
  0.5703

  free energy =  -0.181048753955E+04  energy without entropy=  -0.181048753955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0654
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.7239: real time      1.7389
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1170: real time      0.1176
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.2816: real time      2.3008

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3746218E-03  (-0.3782842E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9270147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  0.7739  0.7739

  free energy =  -0.181048791418E+04  energy without entropy=  -0.181048791418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0705
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2859: real time      0.2881
  RMM-DIIS:  cpu time      1.2434: real time      1.2543
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6884: real time      1.7038

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1219694E-04  (-0.4286588E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9270147 magnetization 

  free energy =  -0.181048792637E+04  energy without entropy=  -0.181048792637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8029: real time      0.8085
    FORCOR:  cpu time      0.1236: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.48792637 eV

  energy  without entropy=    -1810.48792637  energy(sigma->0) =    -1810.48792637
 
 d Force = 0.5196020E-01[-0.484E-03, 0.104E+00]  d Energy = 0.5216673E-01-0.207E-03
 d Force = 0.6713305E+00[ 0.446E+00, 0.897E+00]  d Ewald  = 0.6715306E+00-0.200E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.886183    1.089026
  FORCE total and by dimension   18.862487    3.875984
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.487926  see above
  kinetic energy EKIN   =        12.323159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.164767 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2548: real time      0.2972
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135940.36 KBytes
  max/ min on nodes  :       6985.52       4309.46

    ORTHCH:  cpu time      0.2875: real time      0.2895
     LOOP+:  cpu time     11.6975: real time     11.8402


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0663
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.8089: real time      3.8397
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9726: real time      4.0048

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5936419E-01  (-0.2451268E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9250013 magnetization 

  free energy =  -0.181054727836E+04  energy without entropy=  -0.181054727836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2921: real time      0.2943
  RMM-DIIS:  cpu time      1.4668: real time      1.4792
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9922: real time      2.0087

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1751651E-02  (-0.1839500E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9259568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5785
  0.5785

  free energy =  -0.181054903001E+04  energy without entropy=  -0.181054903001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.7833: real time      1.7983
    ORTHCH:  cpu time      0.1037: real time      0.1049
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3336: real time      2.3532

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4762154E-03  (-0.4764986E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9264231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222  0.7222

  free energy =  -0.181054950623E+04  energy without entropy=  -0.181054950623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.3196: real time      0.3220
  RMM-DIIS:  cpu time      1.2609: real time      1.2717
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7386: real time      1.7532

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.2241621E-04  (-0.4553323E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9264231 magnetization 

  free energy =  -0.181054952864E+04  energy without entropy=  -0.181054952864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8023: real time      0.8081
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.54952864 eV

  energy  without entropy=    -1810.54952864  energy(sigma->0) =    -1810.54952864
 
 d Force = 0.6137866E-01[ 0.743E-02, 0.115E+00]  d Energy = 0.6160227E-01-0.224E-03
 d Force = 0.7038606E+00[ 0.475E+00, 0.933E+00]  d Ewald  = 0.7040416E+00-0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0937


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.770145    1.079876
  FORCE total and by dimension   18.703995    3.753591
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.549529  see above
  kinetic energy EKIN   =        12.384216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.165313 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2547: real time      0.2949
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135940.56 KBytes
  max/ min on nodes  :       6987.84       4307.18

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.8210: real time     11.9596


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6317: real time      3.6622
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7943: real time      3.8263

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6349373E-01  (-0.3109111E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9245818 magnetization 

  free energy =  -0.181061299996E+04  energy without entropy=  -0.181061299996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2907: real time      0.2930
  RMM-DIIS:  cpu time      1.4644: real time      1.4776
    ORTHCH:  cpu time      0.0709: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9899: real time      2.0072

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1666081E-02  (-0.1736598E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9251975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.6241

  free energy =  -0.181061466604E+04  energy without entropy=  -0.181061466604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0888
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2843: real time      0.2866
  RMM-DIIS:  cpu time      1.7668: real time      1.7819
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3060: real time      2.3261

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4192057E-03  (-0.4162788E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9253786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824  0.6824

  free energy =  -0.181061508525E+04  energy without entropy=  -0.181061508525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2837: real time      0.2859
  RMM-DIIS:  cpu time      1.2230: real time      1.2339
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6650: real time      1.6794

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2631721E-04  (-0.4415610E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9253786 magnetization 

  free energy =  -0.181061511157E+04  energy without entropy=  -0.181061511157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8038: real time      0.8095
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.61511157 eV

  energy  without entropy=    -1810.61511157  energy(sigma->0) =    -1810.61511157
 
 d Force = 0.6537843E-01[ 0.101E-01, 0.121E+00]  d Energy = 0.6558292E-01-0.204E-03
 d Force = 0.7192184E+00[ 0.486E+00, 0.953E+00]  d Ewald  = 0.7193813E+00-0.163E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.567113    1.071021
  FORCE total and by dimension   18.550624    3.541676
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.615112  see above
  kinetic energy EKIN   =        12.449269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.165842 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2579: real time      0.2733
    FEWALD:  cpu time      0.0104: real time      0.0106

 real space projection operators:
  total allocation   :     135944.15 KBytes
  max/ min on nodes  :       6988.54       4306.58

    ORTHCH:  cpu time      0.2875: real time      0.2896
     LOOP+:  cpu time     11.5449: real time     11.6585


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6957: real time      3.7257
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8590: real time      3.8906

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6228400E-01  (-0.2627371E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9237579 magnetization 

  free energy =  -0.181067736925E+04  energy without entropy=  -0.181067736925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0689
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2936: real time      0.2960
  RMM-DIIS:  cpu time      1.4588: real time      1.4710
    ORTHCH:  cpu time      0.0696: real time      0.0700
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9875: real time      2.0038

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1622226E-02  (-0.1692987E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9244770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

  free energy =  -0.181067899147E+04  energy without entropy=  -0.181067899147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0686
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.7917: real time      1.8068
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3119: real time      2.3319

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4451373E-03  (-0.4448900E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9247236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696  0.6696

  free energy =  -0.181067943661E+04  energy without entropy=  -0.181067943661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2845: real time      0.2867
  RMM-DIIS:  cpu time      1.1709: real time      1.1811
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6125: real time      1.6262

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.2567950E-04  (-0.3945955E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9247236 magnetization 

  free energy =  -0.181067946229E+04  energy without entropy=  -0.181067946229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8106: real time      0.8165
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.67946229 eV

  energy  without entropy=    -1810.67946229  energy(sigma->0) =    -1810.67946229
 
 d Force = 0.6414874E-01[ 0.757E-02, 0.121E+00]  d Energy = 0.6435072E-01-0.202E-03
 d Force = 0.7165046E+00[ 0.479E+00, 0.954E+00]  d Ewald  = 0.7166241E+00-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: 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     3.291974    1.063470
  FORCE total and by dimension   18.419833    3.254168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.679462  see above
  kinetic energy EKIN   =        12.513127
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.166335 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2623: real time      0.2730
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135942.92 KBytes
  max/ min on nodes  :       6991.62       4306.79

    ORTHCH:  cpu time      0.2849: real time      0.2871
     LOOP+:  cpu time     11.5666: real time     11.6738


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.8483: real time      3.8799
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.0134: real time      4.0464

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5618933E-01  (-0.3296970E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9233814 magnetization 

  free energy =  -0.181073562594E+04  energy without entropy=  -0.181073562594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1012
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3334: real time      0.3363
  RMM-DIIS:  cpu time      1.4709: real time      1.4831
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0728: real time      2.0898

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1805492E-02  (-0.1885116E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9236894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6588
  0.6588

  free energy =  -0.181073743143E+04  energy without entropy=  -0.181073743143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2856: real time      0.2879
  RMM-DIIS:  cpu time      1.7316: real time      1.7464
    ORTHCH:  cpu time      0.0708: real time      0.0724
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2511: real time      2.2710

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4800816E-03  (-0.4821635E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9237282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428  0.6428

  free energy =  -0.181073791152E+04  energy without entropy=  -0.181073791152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.2037: real time      1.2147
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6429: real time      1.6573

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2838719E-04  (-0.4535408E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9237282 magnetization 

  free energy =  -0.181073793990E+04  energy without entropy=  -0.181073793990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8031: real time      0.8087
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.73793990 eV

  energy  without entropy=    -1810.73793990  energy(sigma->0) =    -1810.73793990
 
 d Force = 0.5829471E-01[ 0.713E-03, 0.116E+00]  d Energy = 0.5847761E-01-0.183E-03
 d Force = 0.6969433E+00[ 0.456E+00, 0.938E+00]  d Ewald  = 0.6970162E+00-0.728E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0945: 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     3.419589    1.058158
  FORCE total and by dimension   18.327832    3.126403
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.737940  see above
  kinetic energy EKIN   =        12.571198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.166742 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2567: real time      0.3013
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135960.64 KBytes
  max/ min on nodes  :       6994.28       4309.95

    ORTHCH:  cpu time      0.2876: real time      0.2897
     LOOP+:  cpu time     11.7708: real time     11.9135


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7202: real time      3.7589
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8843: real time      3.9244

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4717124E-01  (-0.3218750E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9217970 magnetization 

  free energy =  -0.181078508276E+04  energy without entropy=  -0.181078508276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3293: real time      0.3317
  RMM-DIIS:  cpu time      1.5475: real time      1.5600
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1129: real time      2.1295

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1733325E-02  (-0.1800553E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9226325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942

  free energy =  -0.181078681608E+04  energy without entropy=  -0.181078681608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.7262: real time      1.7411
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2414: real time      2.2603

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4519962E-03  (-0.4522729E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9230643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464  0.6464

  free energy =  -0.181078726808E+04  energy without entropy=  -0.181078726808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2807: real time      0.2832
  RMM-DIIS:  cpu time      1.2653: real time      1.2761
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7041: real time      1.7186

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2713993E-04  (-0.4437781E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9230643 magnetization 

  free energy =  -0.181078729522E+04  energy without entropy=  -0.181078729522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8006: real time      0.8064
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.78729522 eV

  energy  without entropy=    -1810.78729522  energy(sigma->0) =    -1810.78729522
 
 d Force = 0.4912918E-01[-0.898E-02, 0.107E+00]  d Energy = 0.4935532E-01-0.226E-03
 d Force = 0.6637273E+00[ 0.420E+00, 0.907E+00]  d Ewald  = 0.6637676E+00-0.403E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.661687    1.055430
  FORCE total and by dimension   18.280583    3.346675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.787295  see above
  kinetic energy EKIN   =        12.620184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.167111 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2547: real time      0.3020
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135966.23 KBytes
  max/ min on nodes  :       6996.26       4310.32

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.7240: real time     11.8762


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6936: real time      3.7243
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8596: real time      3.8918

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3613209E-01  (-0.3105172E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9219112 magnetization 

  free energy =  -0.181082340017E+04  energy without entropy=  -0.181082340017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0727
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2891: real time      0.2914
  RMM-DIIS:  cpu time      1.4691: real time      1.4821
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9919: real time      2.0137

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1714105E-02  (-0.1816144E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9221579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5770
  0.5770

  free energy =  -0.181082511427E+04  energy without entropy=  -0.181082511427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.7120: real time      1.7270
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2276: real time      2.2465

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4188342E-03  (-0.4202066E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9221910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176  0.7176

  free energy =  -0.181082553311E+04  energy without entropy=  -0.181082553311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.2849: real time      1.2963
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7234: real time      1.7384

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.1739262E-04  (-0.4718280E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9221910 magnetization 

  free energy =  -0.181082555050E+04  energy without entropy=  -0.181082555050E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0757
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8504: real time      0.8565
    FORCOR:  cpu time      0.1767: real time      0.1776
    FORHAR:  cpu time      0.0617: real time      0.0620
    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  =     -1810.82555050 eV

  energy  without entropy=    -1810.82555050  energy(sigma->0) =    -1810.82555050
 
 d Force = 0.3818556E-01[-0.200E-01, 0.964E-01]  d Energy = 0.3825528E-01-0.697E-04
 d Force = 0.6209938E+00[ 0.376E+00, 0.866E+00]  d Ewald  = 0.6209999E+00-0.610E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.890690    1.055379
  FORCE total and by dimension   18.279705    3.554718
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.825550  see above
  kinetic energy EKIN   =        12.658307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.167244 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2561: real time      0.2911
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135960.21 KBytes
  max/ min on nodes  :       6996.85       4309.60

    ORTHCH:  cpu time      0.2852: real time      0.2875
     LOOP+:  cpu time     11.6898: real time     11.8284


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6618: real time      3.6924
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8256: real time      3.8576

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2512782E-01  (-0.2145318E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9209844 magnetization 

  free energy =  -0.181085066092E+04  energy without entropy=  -0.181085066092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2904: real time      0.2926
  RMM-DIIS:  cpu time      1.4574: real time      1.4710
    ORTHCH:  cpu time      0.0711: real time      0.0717
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9819: real time      1.9996

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1501961E-02  (-0.1587407E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9216371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5395
  0.5395

  free energy =  -0.181085216288E+04  energy without entropy=  -0.181085216288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7720: real time      1.7891
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0872: real time      0.0877
    MIXING:  cpu time      0.0052: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      2.3044: real time      2.3257

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3704627E-03  (-0.3741040E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9219601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.7317  0.7317

  free energy =  -0.181085253335E+04  energy without entropy=  -0.181085253335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0925
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.2191: real time      1.2296
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6842: real time      1.6988

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1500600E-04  (-0.4229120E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9219601 magnetization 

  free energy =  -0.181085254835E+04  energy without entropy=  -0.181085254835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0756
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8281: real time      0.8340
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0620: real time      0.0623
    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  =     -1810.85254835 eV

  energy  without entropy=    -1810.85254835  energy(sigma->0) =    -1810.85254835
 
 d Force = 0.2681219E-01[-0.312E-01, 0.848E-01]  d Energy = 0.2699785E-01-0.186E-03
 d Force = 0.5732007E+00[ 0.328E+00, 0.818E+00]  d Ewald  = 0.5731836E+00 0.171E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.095861    1.057532
  FORCE total and by dimension   18.316996    3.740834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.852548  see above
  kinetic energy EKIN   =        12.685126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.167422 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2608: real time      0.2708
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135954.41 KBytes
  max/ min on nodes  :       7000.79       4308.66

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.6169: real time     11.7272


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7191: real time      3.7506
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.8852: real time      3.9183

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1458819E-01  (-0.2541246E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9208310 magnetization 

  free energy =  -0.181086712154E+04  energy without entropy=  -0.181086712154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2906: real time      0.2930
  RMM-DIIS:  cpu time      1.4607: real time      1.4733
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9859: real time      2.0026

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1576886E-02  (-0.1674228E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9211258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.181086869842E+04  energy without entropy=  -0.181086869842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.7212: real time      1.7365
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2373: real time      2.2567

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3881842E-03  (-0.3914009E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9212213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  0.7153  0.7153

  free energy =  -0.181086908661E+04  energy without entropy=  -0.181086908661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0686
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3782: real time      0.3808
  RMM-DIIS:  cpu time      1.2270: real time      1.2375
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7631: real time      1.7785

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.1590214E-04  (-0.4313482E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9212213 magnetization 

  free energy =  -0.181086910251E+04  energy without entropy=  -0.181086910251E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0749
    FORLOC:  cpu time      0.0470: real time      0.0474
    FORNL :  cpu time      0.8048: real time      0.8105
    FORCOR:  cpu time      0.1237: real time      0.1242
    FORHAR:  cpu time      0.0709: real time      0.0712
    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  =     -1810.86910251 eV

  energy  without entropy=    -1810.86910251  energy(sigma->0) =    -1810.86910251
 
 d Force = 0.1632941E-01[-0.410E-01, 0.737E-01]  d Energy = 0.1655415E-01-0.225E-03
 d Force = 0.5243167E+00[ 0.280E+00, 0.768E+00]  d Ewald  = 0.5242917E+00 0.250E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.284815    1.061437
  FORCE total and by dimension   18.384621    3.912218
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.869103  see above
  kinetic energy EKIN   =        12.701514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.167588 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   323.883
 mean temperature <T/S>/<1/S>  :   323.883

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2643: real time      0.2867
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135955.54 KBytes
  max/ min on nodes  :       7003.35       4307.01

    ORTHCH:  cpu time      0.2859: real time      0.2881
     LOOP+:  cpu time     11.6773: real time     11.7999


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7281: real time      3.7587
       DOS:  cpu time      0.0135: real time      0.0136
    CHARGE:  cpu time      0.0825: real time      0.0829
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9126: real time      3.9448

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5387064E-02  (-0.2362813E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9200649 magnetization 

  free energy =  -0.181087447367E+04  energy without entropy=  -0.181087447367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3088: real time      0.3113
  RMM-DIIS:  cpu time      2.4696: real time      2.4977
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0130: real time      3.0453

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1784052E-02  (-0.1856906E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9207809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6144
  0.6144

  free energy =  -0.181087625772E+04  energy without entropy=  -0.181087625772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0879
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7484: real time      1.7633
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2847: real time      2.3038

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5080781E-03  (-0.5098878E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9211218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361  0.6361

  free energy =  -0.181087676580E+04  energy without entropy=  -0.181087676580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2828: real time      0.2850
  RMM-DIIS:  cpu time      1.2187: real time      1.2290
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6589: real time      1.6729

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3025950E-04  (-0.4660345E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9211218 magnetization 

  free energy =  -0.181087679606E+04  energy without entropy=  -0.181087679606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8017: real time      0.8087
    FORCOR:  cpu time      0.1255: real time      0.1261
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.87679606 eV

  energy  without entropy=    -1810.87679606  energy(sigma->0) =    -1810.87679606
 
 d Force = 0.7530146E-02[-0.493E-01, 0.644E-01]  d Energy = 0.7693551E-02-0.163E-03
 d Force = 0.4775597E+00[ 0.235E+00, 0.720E+00]  d Ewald  = 0.4775368E+00 0.230E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.9923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.448465    1.066241
  FORCE total and by dimension   18.467840    4.060545
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.876796  see above
  kinetic energy EKIN   =        12.709133
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.167663 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2605: real time      0.2957
    FEWALD:  cpu time      0.0099: real time      0.0104

 real space projection operators:
  total allocation   :     135961.24 KBytes
  max/ min on nodes  :       7004.15       4306.34

    ORTHCH:  cpu time      0.2843: real time      0.2866
     LOOP+:  cpu time     12.6595: real time     13.7071


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7829: real time      3.8166
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9501: real time      3.9853

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1089489E-02  (-0.2846390E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9206069 magnetization 

  free energy =  -0.181087567631E+04  energy without entropy=  -0.181087567631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0703
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2909: real time      0.2930
  RMM-DIIS:  cpu time      1.4643: real time      1.4769
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9935: real time      2.0100

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1571419E-02  (-0.1670787E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9206722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890

  free energy =  -0.181087724773E+04  energy without entropy=  -0.181087724773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.7417: real time      1.7568
    ORTHCH:  cpu time      0.0698: real time      0.0729
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1223: real time      0.1229
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.3057: real time      2.3276

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4092227E-03  (-0.4094155E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9206346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644  0.6644

  free energy =  -0.181087765695E+04  energy without entropy=  -0.181087765695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.2258: real time      1.2366
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6672: real time      1.6816

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.2221174E-04  (-0.4126017E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9206346 magnetization 

  free energy =  -0.181087767916E+04  energy without entropy=  -0.181087767916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.8038: real time      0.8095
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.87767916 eV

  energy  without entropy=    -1810.87767916  energy(sigma->0) =    -1810.87767916
 
 d Force = 0.6766369E-03[-0.555E-01, 0.568E-01]  d Energy = 0.8831046E-03-0.206E-03
 d Force = 0.4348990E+00[ 0.194E+00, 0.676E+00]  d Ewald  = 0.4348990E+00 0.829E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.589898    1.071578
  FORCE total and by dimension   18.560277    4.189072
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.877679  see above
  kinetic energy EKIN   =        12.709910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.167770 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2526: real time      0.2924
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135957.20 KBytes
  max/ min on nodes  :       7009.04       4306.20

    ORTHCH:  cpu time      0.2865: real time      0.2887
     LOOP+:  cpu time     11.6983: real time     11.8412


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0661
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7450: real time      3.7760
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9065: real time      3.9390

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5992251E-02  (-0.2757273E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9197973 magnetization 

  free energy =  -0.181087166470E+04  energy without entropy=  -0.181087166470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0736
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.4719: real time      1.4847
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9972: real time      2.0190

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1594935E-02  (-0.1677725E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9204092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.181087325964E+04  energy without entropy=  -0.181087325964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0421: real time      0.0423
    EDDIAG:  cpu time      0.3739: real time      0.3765
  RMM-DIIS:  cpu time      3.4047: real time      3.5548
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0872: real time      0.0878
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0484: real time      4.2031

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4007054E-03  (-0.4016249E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9207378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668  0.6668

  free energy =  -0.181087366034E+04  energy without entropy=  -0.181087366034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0727
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2939: real time      0.2963
  RMM-DIIS:  cpu time      1.2170: real time      1.2275
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6737: real time      1.6879

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2531586E-04  (-0.4166917E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9207378 magnetization 

  free energy =  -0.181087368566E+04  energy without entropy=  -0.181087368566E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8021: real time      0.8081
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.87368566 eV

  energy  without entropy=    -1810.87368566  energy(sigma->0) =    -1810.87368566
 
 d Force =-0.4217863E-02[-0.599E-01, 0.514E-01]  d Energy =-0.3993506E-02-0.224E-03
 d Force = 0.3971139E+00[ 0.158E+00, 0.636E+00]  d Ewald  = 0.3971398E+00-0.259E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.702848    1.076709
  FORCE total and by dimension   18.649139    4.290841
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.873686  see above
  kinetic energy EKIN   =        12.705786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.167900 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2550: real time      0.3047
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135955.41 KBytes
  max/ min on nodes  :       7009.84       4304.17

    ORTHCH:  cpu time      0.2843: real time      0.2866
     LOOP+:  cpu time     13.4080: real time     13.6957


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6544: real time      3.6858
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8175: real time      3.8504

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9038514E-02  (-0.2645943E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9202786 magnetization 

  free energy =  -0.181086462183E+04  energy without entropy=  -0.181086462183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2907: real time      0.2932
  RMM-DIIS:  cpu time      1.7098: real time      1.7318
    ORTHCH:  cpu time      0.0998: real time      0.1011
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0866: real time      0.0873
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2782: real time      2.3056

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589688E-02  (-0.1687879E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9203516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.181086621151E+04  energy without entropy=  -0.181086621151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1160: real time      0.1178
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.3563: real time      0.3613
  RMM-DIIS:  cpu time      1.8004: real time      1.8155
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4401: real time      2.4630

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3979875E-03  (-0.4023795E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9203854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499  0.6499

  free energy =  -0.181086660950E+04  energy without entropy=  -0.181086660950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.1915: real time      1.2022
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6332: real time      1.6475

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1924503E-04  (-0.4291499E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9203854 magnetization 

  free energy =  -0.181086662875E+04  energy without entropy=  -0.181086662875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8037: real time      0.8094
    FORCOR:  cpu time      0.1249: real time      0.1256
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.86662875 eV

  energy  without entropy=    -1810.86662875  energy(sigma->0) =    -1810.86662875
 
 d Force =-0.7246166E-02[-0.623E-01, 0.478E-01]  d Energy =-0.7056910E-02-0.189E-03
 d Force = 0.3640878E+00[ 0.127E+00, 0.601E+00]  d Ewald  = 0.3641436E+00-0.559E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.786837    1.081490
  FORCE total and by dimension   18.731953    4.368426
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.866629  see above
  kinetic energy EKIN   =        12.698621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.168008 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.2560: real time      0.3401
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135947.93 KBytes
  max/ min on nodes  :       7011.26       4302.20

    ORTHCH:  cpu time      0.2875: real time      0.2898
     LOOP+:  cpu time     11.9574: real time     12.1543


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0664
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.6742: real time      3.7056
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0751
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8361: real time      3.8691

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1050541E-01  (-0.2846119E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9197827 magnetization 

  free energy =  -0.181085610409E+04  energy without entropy=  -0.181085610409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0683
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2906: real time      0.2930
  RMM-DIIS:  cpu time      1.5075: real time      1.5207
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0341: real time      2.0515

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1554778E-02  (-0.1664094E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9202292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5862
  0.5862

  free energy =  -0.181085765887E+04  energy without entropy=  -0.181085765887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2842: real time      0.2866
  RMM-DIIS:  cpu time      1.7316: real time      1.7474
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2489: real time      2.2699

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3961830E-03  (-0.4013338E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9204507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7488
  0.7488  0.7488

  free energy =  -0.181085805505E+04  energy without entropy=  -0.181085805505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.2105: real time      1.2216
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6508: real time      1.6656

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1530057E-04  (-0.4366669E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9204507 magnetization 

  free energy =  -0.181085807035E+04  energy without entropy=  -0.181085807035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0740
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8030: real time      0.8094
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0607: real time      0.0609
    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  =     -1810.85807035 eV

  energy  without entropy=    -1810.85807035  energy(sigma->0) =    -1810.85807035
 
 d Force =-0.8796288E-02[-0.636E-01, 0.460E-01]  d Energy =-0.8558398E-02-0.238E-03
 d Force = 0.3349018E+00[ 0.987E-01, 0.571E+00]  d Ewald  = 0.3349880E+00-0.863E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.846079    1.085736
  FORCE total and by dimension   18.805503    4.423428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.858070  see above
  kinetic energy EKIN   =        12.689887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.168183 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.2602: real time      0.2712
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135938.27 KBytes
  max/ min on nodes  :       7011.82       4299.43

    ORTHCH:  cpu time      0.2857: real time      0.2881
     LOOP+:  cpu time     11.5576: real time     11.6699


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0680
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.8939: real time      3.9272
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0592: real time      4.0941

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1147803E-01  (-0.2259244E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9198931 magnetization 

  free energy =  -0.181084657702E+04  energy without entropy=  -0.181084657702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0995
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2962: real time      0.2985
  RMM-DIIS:  cpu time      1.4692: real time      1.4825
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0312: real time      2.0487

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1770963E-02  (-0.1900884E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9200688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.181084834798E+04  energy without entropy=  -0.181084834798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.7399: real time      1.7559
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2563: real time      2.2764

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5283204E-03  (-0.5344982E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9200738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7285
  0.7285  0.7285

  free energy =  -0.181084887631E+04  energy without entropy=  -0.181084887631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.2372: real time      1.2495
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6758: real time      1.6918

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1826567E-04  (-0.5001906E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9200738 magnetization 

  free energy =  -0.181084889457E+04  energy without entropy=  -0.181084889457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8030: real time      0.8090
    FORCOR:  cpu time      0.1314: real time      0.1321
    FORHAR:  cpu time      0.0847: real time      0.0851
    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  =     -1810.84889457 eV

  energy  without entropy=    -1810.84889457  energy(sigma->0) =    -1810.84889457
 
 d Force =-0.9445546E-02[-0.641E-01, 0.452E-01]  d Energy =-0.9175779E-02-0.270E-03
 d Force = 0.3083744E+00[ 0.729E-01, 0.544E+00]  d Ewald  = 0.3084882E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0966: real time      0.0972


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.878772    1.089566
  FORCE total and by dimension   18.871839    4.455242
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.848895  see above
  kinetic energy EKIN   =        12.680492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.168403 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2831: real time      0.3181
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135936.28 KBytes
  max/ min on nodes  :       7015.00       4295.93

    ORTHCH:  cpu time      0.2880: real time      0.2902
     LOOP+:  cpu time     11.8731: real time     12.0134


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7775: real time      3.8096
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9430: real time      3.9766

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1138361E-01  (-0.3020076E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9193784 magnetization 

  free energy =  -0.181083749269E+04  energy without entropy=  -0.181083749269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2929: real time      0.2953
  RMM-DIIS:  cpu time      1.4658: real time      1.4785
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9931: real time      2.0099

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1707790E-02  (-0.1788772E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9197431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262

  free energy =  -0.181083920048E+04  energy without entropy=  -0.181083920048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2828: real time      0.2853
  RMM-DIIS:  cpu time      1.7962: real time      1.8150
    ORTHCH:  cpu time      0.0724: real time      0.0741
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3150: real time      2.3393

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4831590E-03  (-0.4858422E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9199154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867  0.6867

  free energy =  -0.181083968364E+04  energy without entropy=  -0.181083968364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2842: real time      0.2864
  RMM-DIIS:  cpu time      1.2341: real time      1.2447
    ORTHCH:  cpu time      0.0950: real time      0.0955
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.7015: real time      1.7156

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.2526319E-04  (-0.4607930E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9199154 magnetization 

  free energy =  -0.181083970891E+04  energy without entropy=  -0.181083970891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0844: real time      0.0849
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8016: real time      0.8077
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.83970891 eV

  energy  without entropy=    -1810.83970891  energy(sigma->0) =    -1810.83970891
 
 d Force =-0.9429952E-02[-0.640E-01, 0.451E-01]  d Energy =-0.9185665E-02-0.244E-03
 d Force = 0.2831145E+00[ 0.479E-01, 0.518E+00]  d Ewald  = 0.2832481E+00-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: 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     4.881263    1.093174
  FORCE total and by dimension   18.934328    4.460880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.839709  see above
  kinetic energy EKIN   =        12.671109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.168600 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2552: real time      0.2914
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135927.34 KBytes
  max/ min on nodes  :       7015.55       4295.80

    ORTHCH:  cpu time      0.3513: real time      0.3537
     LOOP+:  cpu time     11.8096: real time     11.9499


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7342: real time      3.7660
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8983: real time      3.9316

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1056770E-01  (-0.2550384E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9196110 magnetization 

  free energy =  -0.181082911595E+04  energy without entropy=  -0.181082911595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0716
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2920: real time      0.2945
  RMM-DIIS:  cpu time      1.4662: real time      1.4785
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9930: real time      2.0131

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1479239E-02  (-0.1571648E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9195905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925

  free energy =  -0.181083059518E+04  energy without entropy=  -0.181083059518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.3152: real time      0.3175
  RMM-DIIS:  cpu time      1.8046: real time      1.8196
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1441: real time      0.1448
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.4243: real time      2.4437

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3967631E-03  (-0.3970952E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9195743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654  0.6654

  free energy =  -0.181083099195E+04  energy without entropy=  -0.181083099195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0704
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.1942: real time      1.2048
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6383: real time      1.6523

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.2288728E-04  (-0.4046838E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9195743 magnetization 

  free energy =  -0.181083101483E+04  energy without entropy=  -0.181083101483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8051: real time      0.8108
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.83101483 eV

  energy  without entropy=    -1810.83101483  energy(sigma->0) =    -1810.83101483
 
 d Force =-0.8901898E-02[-0.634E-01, 0.456E-01]  d Energy =-0.8694071E-02-0.208E-03
 d Force = 0.2580717E+00[ 0.228E-01, 0.493E+00]  d Ewald  = 0.2582147E+00-0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.1073


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.860727    1.096923
  FORCE total and by dimension   18.999263    4.447599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.831015  see above
  kinetic energy EKIN   =        12.662263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.168752 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2551: real time      0.2864
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135929.13 KBytes
  max/ min on nodes  :       7017.82       4294.37

    ORTHCH:  cpu time      0.2861: real time      0.2883
     LOOP+:  cpu time     11.7395: real time     11.8873


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6652: real time      3.6957
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8295: real time      3.8614

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9087575E-02  (-0.1708174E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9189736 magnetization 

  free energy =  -0.181082190437E+04  energy without entropy=  -0.181082190437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2915: real time      0.2938
  RMM-DIIS:  cpu time      1.4924: real time      1.5096
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0872: real time      0.0877
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0304: real time      2.0517

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1257861E-02  (-0.1342515E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9192406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.181082316223E+04  energy without entropy=  -0.181082316223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2847: real time      0.2872
  RMM-DIIS:  cpu time      1.7433: real time      1.7584
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2610: real time      2.2803

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3371516E-03  (-0.3411861E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9194065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149  0.6149

  free energy =  -0.181082349938E+04  energy without entropy=  -0.181082349938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1156: real time      0.1173
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2859: real time      0.2881
  RMM-DIIS:  cpu time      1.1405: real time      1.1504
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6339: real time      1.6482

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.1861434E-04  (-0.3476155E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9194065 magnetization 

  free energy =  -0.181082351800E+04  energy without entropy=  -0.181082351800E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8036: real time      0.8096
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.82351800 eV

  energy  without entropy=    -1810.82351800  energy(sigma->0) =    -1810.82351800
 
 d Force =-0.7741425E-02[-0.621E-01, 0.466E-01]  d Energy =-0.7496835E-02-0.245E-03
 d Force = 0.2324196E+00[-0.320E-02, 0.468E+00]  d Ewald  = 0.2325585E+00-0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     4.810959    1.100712
  FORCE total and by dimension   19.064886    4.408650
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.823518  see above
  kinetic energy EKIN   =        12.654591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.168927 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2600: real time      0.2707
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135936.05 KBytes
  max/ min on nodes  :       7017.37       4293.83

    ORTHCH:  cpu time      0.2877: real time      0.2900
     LOOP+:  cpu time     11.5452: real time     11.6599


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6953: real time      3.7274
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8588: real time      3.8925

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7195818E-02  (-0.1678973E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9189790 magnetization 

  free energy =  -0.181081630357E+04  energy without entropy=  -0.181081630357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2931: real time      0.2953
  RMM-DIIS:  cpu time      1.4670: real time      1.4796
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9938: real time      2.0103

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1242659E-02  (-0.1359089E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9188820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406

  free energy =  -0.181081754623E+04  energy without entropy=  -0.181081754623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.3637: real time      0.3663
  RMM-DIIS:  cpu time      1.7439: real time      1.7604
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3397: real time      2.3605

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3429087E-03  (-0.3514929E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9188002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  0.7231  0.7231

  free energy =  -0.181081788914E+04  energy without entropy=  -0.181081788914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0683
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2848: real time      0.2870
  RMM-DIIS:  cpu time      1.1397: real time      1.1502
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5816: real time      1.5973

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.6605049E-05  (-0.3547144E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9188002 magnetization 

  free energy =  -0.181081789574E+04  energy without entropy=  -0.181081789574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0545: real time      0.0547
    FORNL :  cpu time      0.8031: real time      0.8090
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.81789574 eV

  energy  without entropy=    -1810.81789574  energy(sigma->0) =    -1810.81789574
 
 d Force =-0.5838173E-02[-0.601E-01, 0.485E-01]  d Energy =-0.5622259E-02-0.216E-03
 d Force = 0.2056256E+00[-0.304E-01, 0.442E+00]  d Ewald  = 0.2057536E+00-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0933


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.735384    1.104700
  FORCE total and by dimension   19.133962    4.348467
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.817896  see above
  kinetic energy EKIN   =        12.648842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.169054 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   328.160
 mean temperature <T/S>/<1/S>  :   328.160

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2687: real time      0.2850
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135940.10 KBytes
  max/ min on nodes  :       7017.09       4293.27

    ORTHCH:  cpu time      0.2888: real time      0.2912
     LOOP+:  cpu time     11.5822: real time     11.7014


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8735: real time      3.9087
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0361: real time      4.0727

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4359547E-02  (-0.1866197E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9180615 magnetization 

  free energy =  -0.181081352959E+04  energy without entropy=  -0.181081352959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2927: real time      0.2949
  RMM-DIIS:  cpu time      1.4656: real time      1.4781
    ORTHCH:  cpu time      0.0687: real time      0.0693
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9887: real time      2.0053

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1389095E-02  (-0.1507684E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9183930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.181081491868E+04  energy without entropy=  -0.181081491868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0894
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2847: real time      0.2869
  RMM-DIIS:  cpu time      1.7513: real time      1.7664
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2935: real time      2.3128

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4021468E-03  (-0.4088650E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9185724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7335
  0.7335  0.7335

  free energy =  -0.181081532083E+04  energy without entropy=  -0.181081532083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2838: real time      0.2864
  RMM-DIIS:  cpu time      1.1787: real time      1.1895
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6187: real time      1.6334

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.1171072E-04  (-0.3966893E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9185724 magnetization 

  free energy =  -0.181081533254E+04  energy without entropy=  -0.181081533254E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8019: real time      0.8080
    FORCOR:  cpu time      0.1230: real time      0.1236
    FORHAR:  cpu time      0.0599: real time      0.0608
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.81533254 eV

  energy  without entropy=    -1810.81533254  energy(sigma->0) =    -1810.81533254
 
 d Force =-0.2799067E-02[-0.568E-01, 0.512E-01]  d Energy =-0.2563200E-02-0.236E-03
 d Force = 0.1772002E+00[-0.594E-01, 0.414E+00]  d Ewald  = 0.1773139E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.633697    1.108724
  FORCE total and by dimension   19.203656    4.264244
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.815333  see above
  kinetic energy EKIN   =        12.646150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.169183 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2570: real time      0.2959
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135934.65 KBytes
  max/ min on nodes  :       7018.85       4292.14

    ORTHCH:  cpu time      0.2849: real time      0.2873
     LOOP+:  cpu time     11.7192: real time     11.8619


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0199: real time      0.0201
     EDDAV:  cpu time      3.8566: real time      3.8885
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0218: real time      4.0553

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1438931E-03  (-0.2499101E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9185442 magnetization 

  free energy =  -0.181081546472E+04  energy without entropy=  -0.181081546472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2888: real time      0.2911
  RMM-DIIS:  cpu time      1.4633: real time      1.4760
    ORTHCH:  cpu time      0.0698: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9871: real time      2.0040

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1446801E-02  (-0.1550152E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9181605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.181081691152E+04  energy without entropy=  -0.181081691152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.7728: real time      1.7884
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1187: real time      0.1210
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3349: real time      2.3565

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3871503E-03  (-0.3936592E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9179220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984  0.6984

  free energy =  -0.181081729867E+04  energy without entropy=  -0.181081729867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2822: real time      0.2856
  RMM-DIIS:  cpu time      1.1802: real time      1.1905
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6203: real time      1.6357

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.1238430E-04  (-0.4103065E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9179220 magnetization 

  free energy =  -0.181081731106E+04  energy without entropy=  -0.181081731106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8041: real time      0.8099
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.81731106 eV

  energy  without entropy=    -1810.81731106  energy(sigma->0) =    -1810.81731106
 
 d Force = 0.1747445E-02[-0.519E-01, 0.554E-01]  d Energy = 0.1978518E-02-0.231E-03
 d Force = 0.1467095E+00[-0.906E-01, 0.384E+00]  d Ewald  = 0.1467990E+00-0.894E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     4.507881    1.112616
  FORCE total and by dimension   19.271066    4.158748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.817311  see above
  kinetic energy EKIN   =        12.648015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.169296 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2578: real time      0.2962
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135935.26 KBytes
  max/ min on nodes  :       7018.92       4292.84

    ORTHCH:  cpu time      0.2883: real time      0.2905
     LOOP+:  cpu time     11.7547: real time     11.8954


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time      3.8246: real time      3.8569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9886: real time      4.0224

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6469318E-02  (-0.1985037E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9173526 magnetization 

  free energy =  -0.181082376799E+04  energy without entropy=  -0.181082376799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2914: real time      0.2938
  RMM-DIIS:  cpu time      1.4648: real time      1.4774
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9900: real time      2.0068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1281307E-02  (-0.1399156E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9174523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.181082504930E+04  energy without entropy=  -0.181082504930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0735
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2814: real time      0.2839
  RMM-DIIS:  cpu time      1.8039: real time      1.8211
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3199: real time      2.3457

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3704191E-03  (-0.3776387E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9175164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7306
  0.7306  0.7306

  free energy =  -0.181082541972E+04  energy without entropy=  -0.181082541972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2834: real time      0.2859
  RMM-DIIS:  cpu time      1.2813: real time      1.2945
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7220: real time      1.7394

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.1043516E-04  (-0.3812939E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -31.9175164 magnetization 

  free energy =  -0.181082543015E+04  energy without entropy=  -0.181082543015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0476: real time      0.0479
    FORNL :  cpu time      0.8028: real time      0.8095
    FORCOR:  cpu time      0.1246: real time      0.1254
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.82543015 eV

  energy  without entropy=    -1810.82543015  energy(sigma->0) =    -1810.82543015
 
 d Force = 0.7947609E-02[-0.453E-01, 0.612E-01]  d Energy = 0.8119095E-02-0.171E-03
 d Force = 0.1133152E+00[-0.125E+00, 0.352E+00]  d Ewald  = 0.1133837E+00-0.685E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: 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     4.573317    1.115649
  FORCE total and by dimension   19.323605    4.033360
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.825430  see above
  kinetic energy EKIN   =        12.656071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.169359 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2571: real time      0.2676
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135935.52 KBytes
  max/ min on nodes  :       7020.44       4292.33

    ORTHCH:  cpu time      0.2852: real time      0.2875
     LOOP+:  cpu time     11.8069: real time     11.9287


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.7039: real time      3.7361
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8690: real time      3.9028

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1417557E-01  (-0.1927605E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9169804 magnetization 

  free energy =  -0.181083959529E+04  energy without entropy=  -0.181083959529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4722: real time      1.4859
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9958: real time      2.0135

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1271277E-02  (-0.1408275E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9167949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.181084086657E+04  energy without entropy=  -0.181084086657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2915: real time      0.2941
  RMM-DIIS:  cpu time      1.7822: real time      1.7993
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3075: real time      2.3288

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3486558E-03  (-0.3558934E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9166734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7379
  0.7379  0.7379

  free energy =  -0.181084121522E+04  energy without entropy=  -0.181084121522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.2143: real time      1.2251
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6525: real time      1.6670

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.6766633E-05  (-0.3753465E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9166734 magnetization 

  free energy =  -0.181084122199E+04  energy without entropy=  -0.181084122199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8029: real time      0.8088
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.84122199 eV

  energy  without entropy=    -1810.84122199  energy(sigma->0) =    -1810.84122199
 
 d Force = 0.1565658E-01[-0.374E-01, 0.687E-01]  d Energy = 0.1579184E-01-0.135E-03
 d Force = 0.7563085E-01[-0.164E+00, 0.315E+00]  d Ewald  = 0.7568859E-01-0.577E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.673559    1.117537
  FORCE total and by dimension   19.356317    4.039034
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.841222  see above
  kinetic energy EKIN   =        12.671813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.169409 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2590: real time      0.2694
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135936.45 KBytes
  max/ min on nodes  :       7022.17       4293.20

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.6455: real time     11.7597


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6042: real time      3.6344
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.7701: real time      3.8018

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2312043E-01  (-0.1745092E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9157848 magnetization 

  free energy =  -0.181086433565E+04  energy without entropy=  -0.181086433565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0877
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2911: real time      0.2934
  RMM-DIIS:  cpu time      1.4729: real time      1.4854
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0769
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0203: real time      2.0370

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1233235E-02  (-0.1342646E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9159128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  0.6678

  free energy =  -0.181086556889E+04  energy without entropy=  -0.181086556889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.7983: real time      1.8134
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3134: real time      2.3324

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3297310E-03  (-0.3334026E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9159714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313  0.7313

  free energy =  -0.181086589862E+04  energy without entropy=  -0.181086589862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2862
  RMM-DIIS:  cpu time      1.1487: real time      1.1586
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5894: real time      1.6041

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.1275459E-04  (-0.3587449E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9159714 magnetization 

  free energy =  -0.181086591138E+04  energy without entropy=  -0.181086591138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0756: real time      0.0761
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8031: real time      0.8092
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.86591138 eV

  energy  without entropy=    -1810.86591138  energy(sigma->0) =    -1810.86591138
 
 d Force = 0.2448477E-01[-0.283E-01, 0.773E-01]  d Energy = 0.2468939E-01-0.205E-03
 d Force = 0.3164015E-01[-0.210E+00, 0.273E+00]  d Ewald  = 0.3168605E-01-0.459E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.693608    1.118029
  FORCE total and by dimension   19.364828    4.223891
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.865911  see above
  kinetic energy EKIN   =        12.696343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.169569 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.5983: real time      0.6117
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135936.91 KBytes
  max/ min on nodes  :       7023.49       4290.71

    ORTHCH:  cpu time      0.2868: real time      0.2890
     LOOP+:  cpu time     11.8403: real time     11.9527


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.9202: real time      3.9608
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.0841: real time      4.1262

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3219519E-01  (-0.1661130E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9147705 magnetization 

  free energy =  -0.181089809381E+04  energy without entropy=  -0.181089809381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2925: real time      0.2948
  RMM-DIIS:  cpu time      1.4743: real time      1.4875
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0019: real time      2.0194

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1549735E-02  (-0.1658834E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9150029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.181089964354E+04  energy without entropy=  -0.181089964354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.7421: real time      1.7580
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2589: real time      2.2789

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4452009E-03  (-0.4504206E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9151410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597  0.6597

  free energy =  -0.181090008874E+04  energy without entropy=  -0.181090008874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0881
    SETDIJ:  cpu time      0.0208: real time      0.0208
    EDDIAG:  cpu time      0.2799: real time      0.2822
  RMM-DIIS:  cpu time      1.1840: real time      1.1952
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6436: real time      1.6583

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.2076374E-04  (-0.4187399E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9151410 magnetization 

  free energy =  -0.181090010951E+04  energy without entropy=  -0.181090010951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8029: real time      0.8092
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.90010951 eV

  energy  without entropy=    -1810.90010951  energy(sigma->0) =    -1810.90010951
 
 d Force = 0.3399519E-01[-0.187E-01, 0.867E-01]  d Energy = 0.3419813E-01-0.203E-03
 d Force =-0.2109868E-01[-0.265E+00, 0.223E+00]  d Ewald  =-0.2105754E-01-0.411E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.652930    1.116479
  FORCE total and by dimension   19.337992    4.378832
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.900110  see above
  kinetic energy EKIN   =        12.730325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.169785 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.2558: real time      0.2975
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135938.34 KBytes
  max/ min on nodes  :       7024.39       4290.66

    ORTHCH:  cpu time      0.2854: real time      0.2878
     LOOP+:  cpu time     11.7703: real time     11.9221


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0663
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8269: real time      3.8579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9887: real time      4.0213

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4130325E-01  (-0.2913503E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9141025 magnetization 

  free energy =  -0.181094139199E+04  energy without entropy=  -0.181094139199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2868: real time      0.2889
  RMM-DIIS:  cpu time      1.4591: real time      1.4720
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9828: real time      1.9996

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1525422E-02  (-0.1614637E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9141894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6546
  0.6546

  free energy =  -0.181094291742E+04  energy without entropy=  -0.181094291742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.7329: real time      1.7486
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0757: real time      0.0763
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2516: real time      2.2713

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4076523E-03  (-0.4103211E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9142566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  0.6769  0.6769

  free energy =  -0.181094332507E+04  energy without entropy=  -0.181094332507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0972: real time      0.0979
    SETDIJ:  cpu time      0.0206: real time      0.0207
    EDDIAG:  cpu time      0.2904: real time      0.2936
  RMM-DIIS:  cpu time      1.2351: real time      1.2466
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7149: real time      1.7310

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2083791E-04  (-0.4153092E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9142566 magnetization 

  free energy =  -0.181094334591E+04  energy without entropy=  -0.181094334591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8012: real time      0.8073
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.94334591 eV

  energy  without entropy=    -1810.94334591  energy(sigma->0) =    -1810.94334591
 
 d Force = 0.4305356E-01[-0.101E-01, 0.962E-01]  d Energy = 0.4323640E-01-0.183E-03
 d Force =-0.8532036E-01[-0.333E+00, 0.162E+00]  d Ewald  =-0.8528008E-01-0.403E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0933


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.734059    1.113301
  FORCE total and by dimension   19.282934    4.503102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.943346  see above
  kinetic energy EKIN   =        12.773313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.170033 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.2570: real time      0.2965
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135935.87 KBytes
  max/ min on nodes  :       7023.48       4289.54

    ORTHCH:  cpu time      0.2860: real time      0.2883
     LOOP+:  cpu time     11.7225: real time     11.8638


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0691
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time      3.6647: real time      3.6974
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8368: real time      3.8710

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4901928E-01  (-0.2892436E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9131491 magnetization 

  free energy =  -0.181099234435E+04  energy without entropy=  -0.181099234435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0690
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2900: real time      0.2924
  RMM-DIIS:  cpu time      1.4596: real time      1.4721
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9865: real time      2.0033

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1505321E-02  (-0.1616742E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9132412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6405
  0.6405

  free energy =  -0.181099384967E+04  energy without entropy=  -0.181099384967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2805: real time      0.2828
  RMM-DIIS:  cpu time      1.7211: real time      1.7363
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0832: real time      0.0838
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2445: real time      2.2638

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3757012E-03  (-0.3817868E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9132625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6933
  0.6933  0.6933

  free energy =  -0.181099422538E+04  energy without entropy=  -0.181099422538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1153
    SETDIJ:  cpu time      0.0236: real time      0.0237
    EDDIAG:  cpu time      0.3543: real time      0.3568
  RMM-DIIS:  cpu time      1.1976: real time      1.2088
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7580: real time      1.7776

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1556822E-04  (-0.4274261E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9132625 magnetization 

  free energy =  -0.181099424094E+04  energy without entropy=  -0.181099424094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1404: real time      0.1411
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      0.8023: real time      0.8083
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.99424094 eV

  energy  without entropy=    -1810.99424094  energy(sigma->0) =    -1810.99424094
 
 d Force = 0.5073135E-01[-0.282E-02, 0.104E+00]  d Energy = 0.5089504E-01-0.164E-03
 d Force =-0.1631957E+00[-0.415E+00, 0.882E-01]  d Ewald  =-0.1631431E+00-0.526E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.776531    1.108443
  FORCE total and by dimension   19.198791    4.582327
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.994241  see above
  kinetic energy EKIN   =        12.823925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.170316 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2601: real time      0.2702
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135939.27 KBytes
  max/ min on nodes  :       7022.86       4290.77

    ORTHCH:  cpu time      0.2897: real time      0.2919
     LOOP+:  cpu time     11.6852: real time     11.8016


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0658
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6816: real time      3.7122
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8481: real time      3.8802

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5442077E-01  (-0.1903673E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9113847 magnetization 

  free energy =  -0.181104864615E+04  energy without entropy=  -0.181104864615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2901: real time      0.2925
  RMM-DIIS:  cpu time      1.4870: real time      1.4996
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0112: real time      2.0280

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1609213E-02  (-0.1729949E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9119823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5893
  0.5893

  free energy =  -0.181105025536E+04  energy without entropy=  -0.181105025536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.7741: real time      1.7894
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0039: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      2.2920: real time      2.3112

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4653988E-03  (-0.4755963E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9122563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191  0.7191

  free energy =  -0.181105072076E+04  energy without entropy=  -0.181105072076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2841: real time      0.2866
  RMM-DIIS:  cpu time      1.2111: real time      1.2217
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6524: real time      1.6666

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1504961E-04  (-0.4629448E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9122563 magnetization 

  free energy =  -0.181105073581E+04  energy without entropy=  -0.181105073581E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8705: real time      0.8766
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0608: real time      0.0611
    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  =     -1811.05073581 eV

  energy  without entropy=    -1811.05073581  energy(sigma->0) =    -1811.05073581
 
 d Force = 0.5633297E-01[ 0.206E-02, 0.111E+00]  d Energy = 0.5649487E-01-0.162E-03
 d Force =-0.2563688E+00[-0.512E+00,-0.599E-03]  d Ewald  =-0.2563097E+00-0.590E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.777364    1.102348
  FORCE total and by dimension   19.093227    4.613049
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.050736  see above
  kinetic energy EKIN   =        12.880096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.170639 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.2558: real time      0.2923
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135936.62 KBytes
  max/ min on nodes  :       7023.69       4292.19

    ORTHCH:  cpu time      0.2843: real time      0.2865
     LOOP+:  cpu time     11.6539: real time     11.7879


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6366: real time      3.6681
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.7996: real time      3.8328

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5718313E-01  (-0.3190858E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9107480 magnetization 

  free energy =  -0.181110790389E+04  energy without entropy=  -0.181110790389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0939
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2908: real time      0.2933
  RMM-DIIS:  cpu time      1.4648: real time      1.4775
    ORTHCH:  cpu time      0.0695: real time      0.0699
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0165: real time      2.0334

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1652099E-02  (-0.1793521E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9110125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6522
  0.6522

  free energy =  -0.181110955599E+04  energy without entropy=  -0.181110955599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.8116: real time      1.8269
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3269: real time      2.3464

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4299868E-03  (-0.4327223E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9111123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  0.7503  0.7503

  free energy =  -0.181110998598E+04  energy without entropy=  -0.181110998598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.2404: real time      1.2524
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6817: real time      1.6974

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.1302121E-04  (-0.4872544E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9111123 magnetization 

  free energy =  -0.181110999900E+04  energy without entropy=  -0.181110999900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8112: real time      0.8170
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1811.10999900 eV

  energy  without entropy=    -1811.10999900  energy(sigma->0) =    -1811.10999900
 
 d Force = 0.5909171E-01[ 0.399E-02, 0.114E+00]  d Energy = 0.5926319E-01-0.171E-03
 d Force =-0.3652273E+00[-0.626E+00,-0.105E+00]  d Ewald  =-0.3651541E+00-0.732E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     4.733347    1.095571
  FORCE total and by dimension   18.975851    4.594148
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.109999  see above
  kinetic energy EKIN   =        12.939000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.170999 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   329.802
 mean temperature <T/S>/<1/S>  :   329.802

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2641: real time      0.3063
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135934.50 KBytes
  max/ min on nodes  :       7023.16       4291.98

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.6299: real time     11.7725


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8081: real time      3.8393
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0794: real time      0.0798
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9774: real time      4.0101

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5729482E-01  (-0.1728238E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9093098 magnetization 

  free energy =  -0.181116728080E+04  energy without entropy=  -0.181116728080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2900: real time      0.2924
  RMM-DIIS:  cpu time      1.5434: real time      1.5565
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0673: real time      2.0846

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1320515E-02  (-0.1416124E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9099533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  0.6247

  free energy =  -0.181116860132E+04  energy without entropy=  -0.181116860132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.7344: real time      1.7493
    ORTHCH:  cpu time      0.0695: real time      0.0700
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0742: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2495: real time      2.2695

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3656862E-03  (-0.3729226E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9102875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999  0.6999

  free energy =  -0.181116896700E+04  energy without entropy=  -0.181116896700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.1738: real time      1.1841
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6114: real time      1.6254

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.1288160E-04  (-0.3707614E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9102875 magnetization 

  free energy =  -0.181116897988E+04  energy without entropy=  -0.181116897988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8033: real time      0.8092
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.16897988 eV

  energy  without entropy=    -1811.16897988  energy(sigma->0) =    -1811.16897988
 
 d Force = 0.5876889E-01[ 0.292E-02, 0.115E+00]  d Energy = 0.5898088E-01-0.212E-03
 d Force =-0.4889045E+00[-0.754E+00,-0.224E+00]  d Ewald  =-0.4888247E+00-0.798E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.634453    1.088350
  FORCE total and by dimension   18.850781    4.515212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.168980  see above
  kinetic energy EKIN   =        12.997567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.171413 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.2497: real time      0.2943
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135923.90 KBytes
  max/ min on nodes  :       7023.55       4292.76

    ORTHCH:  cpu time      0.2848: real time      0.2871
     LOOP+:  cpu time     11.7136: real time     11.8577


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6946: real time      3.7272
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0762: real time      0.0767
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8611: real time      3.8953

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5349299E-01  (-0.2799624E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9090278 magnetization 

  free energy =  -0.181122246000E+04  energy without entropy=  -0.181122246000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2896: real time      0.2918
  RMM-DIIS:  cpu time      1.4932: real time      1.5058
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0169: real time      2.0334

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1560255E-02  (-0.1678540E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9092181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  0.6914

  free energy =  -0.181122402025E+04  energy without entropy=  -0.181122402025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2806: real time      0.2828
  RMM-DIIS:  cpu time      1.7203: real time      1.7357
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2337: real time      2.2533

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3910444E-03  (-0.3935695E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9092844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998  0.6998

  free energy =  -0.181122441130E+04  energy without entropy=  -0.181122441130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0190
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.2347: real time      1.2456
    ORTHCH:  cpu time      0.1047: real time      0.1052
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7085: real time      1.7232

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1846992E-04  (-0.4317342E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9092844 magnetization 

  free energy =  -0.181122442977E+04  energy without entropy=  -0.181122442977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8041: real time      0.8099
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.22442977 eV

  energy  without entropy=    -1811.22442977  energy(sigma->0) =    -1811.22442977
 
 d Force = 0.5527396E-01[-0.139E-02, 0.112E+00]  d Energy = 0.5544988E-01-0.176E-03
 d Force =-0.6250046E+00[-0.894E+00,-0.356E+00]  d Ewald  =-0.6249227E+00-0.818E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.1215


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.486748    1.081331
  FORCE total and by dimension   18.729198    4.384463
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.224430  see above
  kinetic energy EKIN   =        13.052641
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.171789 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2536: real time      0.2840
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135922.27 KBytes
  max/ min on nodes  :       7024.64       4292.90

    ORTHCH:  cpu time      0.2874: real time      0.2896
     LOOP+:  cpu time     11.6044: real time     11.7632


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.9302: real time      3.9620
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0767: real time      0.0777
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0981: real time      4.1321

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4648718E-01  (-0.1652457E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9072986 magnetization 

  free energy =  -0.181127089847E+04  energy without entropy=  -0.181127089847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0684
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2891: real time      0.2914
  RMM-DIIS:  cpu time      1.4964: real time      1.5092
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0201: real time      2.0371

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.1845019E-02  (-0.1926382E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9081374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.181127274349E+04  energy without entropy=  -0.181127274349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.7364: real time      1.7517
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2509: real time      2.2702

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5132294E-03  (-0.5223599E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9085400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244  0.6244

  free energy =  -0.181127325672E+04  energy without entropy=  -0.181127325672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2800: real time      0.2824
  RMM-DIIS:  cpu time      1.2589: real time      1.2700
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6974: real time      1.7120

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2932514E-04  (-0.4661830E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9085400 magnetization 

  free energy =  -0.181127328605E+04  energy without entropy=  -0.181127328605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8344: real time      0.8409
    FORCOR:  cpu time      0.1245: real time      0.1252
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.27328605 eV

  energy  without entropy=    -1811.27328605  energy(sigma->0) =    -1811.27328605
 
 d Force = 0.4866053E-01[-0.870E-02, 0.106E+00]  d Energy = 0.4885628E-01-0.196E-03
 d Force =-0.7698230E+00[-0.104E+01,-0.498E+00]  d Ewald  =-0.7697323E+00-0.907E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.292025    1.074881
  FORCE total and by dimension   18.617479    4.204059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.273286  see above
  kinetic energy EKIN   =        13.101116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.172170 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.2592: real time      0.2695
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135929.56 KBytes
  max/ min on nodes  :       7024.40       4294.84

    ORTHCH:  cpu time      0.2873: real time      0.2896
     LOOP+:  cpu time     11.9023: real time     12.0176


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.7673: real time      3.7994
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9315: real time      3.9651

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3717041E-01  (-0.3092926E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9071276 magnetization 

  free energy =  -0.181131042713E+04  energy without entropy=  -0.181131042713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.4632: real time      1.4763
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9911: real time      2.0082

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1677711E-02  (-0.1787987E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9073441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.181131210484E+04  energy without entropy=  -0.181131210484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.8031: real time      1.8198
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3194: real time      2.3403

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4483769E-03  (-0.4553834E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9074285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6684
  0.6684  0.6684

  free energy =  -0.181131255322E+04  energy without entropy=  -0.181131255322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2841: real time      0.2871
  RMM-DIIS:  cpu time      1.2245: real time      1.2357
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6655: real time      1.6810

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.1643558E-04  (-0.4516266E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9074285 magnetization 

  free energy =  -0.181131256965E+04  energy without entropy=  -0.181131256965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8376: real time      0.8436
    FORCOR:  cpu time      0.1254: real time      0.1260
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.31256965 eV

  energy  without entropy=    -1811.31256965  energy(sigma->0) =    -1811.31256965
 
 d Force = 0.3910289E-01[-0.190E-01, 0.972E-01]  d Energy = 0.3928361E-01-0.181E-03
 d Force =-0.9183863E+00[-0.119E+01,-0.644E+00]  d Ewald  =-0.9182916E+00-0.947E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.046867    1.068827
  FORCE total and by dimension   18.512627    3.971123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.312570  see above
  kinetic energy EKIN   =        13.140053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.172517 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2534: real time      0.2947
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135945.54 KBytes
  max/ min on nodes  :       7024.73       4297.61

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     11.7262: real time     11.8702


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.6801: real time      3.7112
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8453: real time      3.8779

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2527704E-01  (-0.2335537E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9057595 magnetization 

  free energy =  -0.181133783025E+04  energy without entropy=  -0.181133783025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0685
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2926: real time      0.2949
  RMM-DIIS:  cpu time      1.4582: real time      1.4708
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9857: real time      2.0032

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1430040E-02  (-0.1542108E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9065680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5970
  0.5970

  free energy =  -0.181133926029E+04  energy without entropy=  -0.181133926029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1037: real time      0.1045
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7486: real time      1.7635
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3003: real time      2.3193

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3703291E-03  (-0.3780701E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9069215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  0.7280  0.7280

  free energy =  -0.181133963062E+04  energy without entropy=  -0.181133963062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3809: real time      0.3834
  RMM-DIIS:  cpu time      1.1959: real time      1.2065
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7359: real time      1.7504

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1225232E-04  (-0.4032969E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9069215 magnetization 

  free energy =  -0.181133964287E+04  energy without entropy=  -0.181133964287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8040: real time      0.8107
    FORCOR:  cpu time      0.1342: real time      0.1349
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1811.33964287 eV

  energy  without entropy=    -1811.33964287  energy(sigma->0) =    -1811.33964287
 
 d Force = 0.2697484E-01[-0.316E-01, 0.856E-01]  d Energy = 0.2707322E-01-0.984E-04
 d Force =-0.1064995E+01[-0.134E+01,-0.790E+00]  d Ewald  =-0.1064900E+01-0.947E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.913455    1.063802
  FORCE total and by dimension   18.425587    3.860171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.339643  see above
  kinetic energy EKIN   =        13.166896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.172747 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.2560: real time      0.3053
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135965.20 KBytes
  max/ min on nodes  :       7026.79       4298.07

    ORTHCH:  cpu time      0.2851: real time      0.2873
     LOOP+:  cpu time     11.6624: real time     11.8118


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8238: real time      3.8555
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0975: real time      0.0980
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0094: real time      4.0426

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1166644E-01  (-0.1448137E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9060571 magnetization 

  free energy =  -0.181135129706E+04  energy without entropy=  -0.181135129706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0689
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2906: real time      0.2929
  RMM-DIIS:  cpu time      2.5544: real time      2.5954
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0791: real time      3.1257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1226964E-02  (-0.1348717E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9062014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.6075

  free energy =  -0.181135252403E+04  energy without entropy=  -0.181135252403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2844: real time      0.2866
  RMM-DIIS:  cpu time      1.7281: real time      1.7431
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2473: real time      2.2663

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3244910E-03  (-0.3341740E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9062839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7116
  0.7116  0.7116

  free energy =  -0.181135284852E+04  energy without entropy=  -0.181135284852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2848: real time      0.2871
  RMM-DIIS:  cpu time      1.1404: real time      1.1504
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5834: real time      1.5970

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3542700E-05  (-0.3494863E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9062839 magnetization 

  free energy =  -0.181135285206E+04  energy without entropy=  -0.181135285206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8069: real time      0.8132
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1811.35285206 eV

  energy  without entropy=    -1811.35285206  energy(sigma->0) =    -1811.35285206
 
 d Force = 0.1304272E-01[-0.458E-01, 0.719E-01]  d Energy = 0.1320919E-01-0.166E-03
 d Force =-0.1203072E+01[-0.148E+01,-0.929E+00]  d Ewald  =-0.1202986E+01-0.855E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.860793    1.060032
  FORCE total and by dimension   18.360299    3.801433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.352852  see above
  kinetic energy EKIN   =        13.179850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173002 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2565: real time      0.7674
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135965.61 KBytes
  max/ min on nodes  :       7026.73       4298.09

    ORTHCH:  cpu time      0.2874: real time      0.2896
     LOOP+:  cpu time     12.7914: real time     13.4300


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8247: real time      3.8647
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0885: real time      0.0890
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0016: real time      4.0432

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3700470E-02  (-0.1405092E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9052871 magnetization 

  free energy =  -0.181134914805E+04  energy without entropy=  -0.181134914805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0806
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3836: real time      0.3861
  RMM-DIIS:  cpu time      1.4714: real time      1.4840
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1033: real time      2.1202

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1491513E-02  (-0.1599170E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9057118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  0.5888

  free energy =  -0.181135063956E+04  energy without entropy=  -0.181135063956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2823: real time      0.2857
  RMM-DIIS:  cpu time      1.7392: real time      1.7542
    ORTHCH:  cpu time      0.0882: real time      0.0887
       DOS:  cpu time      0.0042: real time      0.0043
    CHARGE:  cpu time      0.1037: real time      0.1042
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3052: real time      2.3255

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4228882E-03  (-0.4338355E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9059496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191  0.7191

  free energy =  -0.181135106245E+04  energy without entropy=  -0.181135106245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0661
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2853: real time      0.2876
  RMM-DIIS:  cpu time      1.2134: real time      1.2237
    ORTHCH:  cpu time      0.0732: real time      0.0736
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6572: real time      1.6711

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1367713E-04  (-0.4000529E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9059496 magnetization 

  free energy =  -0.181135107612E+04  energy without entropy=  -0.181135107612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8037: real time      0.8095
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1811.35107612 eV

  energy  without entropy=    -1811.35107612  energy(sigma->0) =    -1811.35107612
 
 d Force =-0.1940845E-02[-0.609E-01, 0.570E-01]  d Energy =-0.1775935E-02-0.165E-03
 d Force =-0.1325871E+01[-0.160E+01,-0.105E+01]  d Ewald  =-0.1325797E+01-0.737E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0941


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.738881    1.057893
  FORCE total and by dimension   18.323251    3.671318
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.351076  see above
  kinetic energy EKIN   =        13.177879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173197 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2571: real time      0.3007
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135963.40 KBytes
  max/ min on nodes  :       7027.54       4297.98

    ORTHCH:  cpu time      0.2847: real time      0.2869
     LOOP+:  cpu time     11.8532: real time     12.0036


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6733: real time      3.7039
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8387: real time      3.8709

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1849712E-01  (-0.2101241E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9056829 magnetization 

  free energy =  -0.181133256533E+04  energy without entropy=  -0.181133256533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2945: real time      0.2969
  RMM-DIIS:  cpu time      1.7337: real time      1.7468
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2624: real time      2.2795

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1386190E-02  (-0.1504547E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9056255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.181133395152E+04  energy without entropy=  -0.181133395152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.4526: real time      0.4558
  RMM-DIIS:  cpu time      3.5958: real time      3.6578
    ORTHCH:  cpu time      0.1285: real time      0.1293
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0819: real time      0.0824
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.3481: real time      4.4154

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3640982E-03  (-0.3687712E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9056432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117  0.7117

  free energy =  -0.181133431562E+04  energy without entropy=  -0.181133431562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0833
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2837: real time      0.2859
  RMM-DIIS:  cpu time      1.1569: real time      1.1670
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6113: real time      1.6273

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.1222817E-04  (-0.3828895E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9056432 magnetization 

  free energy =  -0.181133432784E+04  energy without entropy=  -0.181133432784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0755: real time      0.0759
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8052: real time      0.8108
    FORCOR:  cpu time      0.1248: real time      0.1254
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.33432784 eV

  energy  without entropy=    -1811.33432784  energy(sigma->0) =    -1811.33432784
 
 d Force =-0.1703811E-01[-0.758E-01, 0.417E-01]  d Energy =-0.1674828E-01-0.290E-03
 d Force =-0.1426486E+01[-0.169E+01,-0.116E+01]  d Ewald  =-0.1426427E+01-0.592E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0910


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.558968    1.057463
  FORCE total and by dimension   18.315802    3.481092
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.334328  see above
  kinetic energy EKIN   =        13.160874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173454 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2633: real time      0.2734
    FEWALD:  cpu time      0.0109: real time      0.0110

 real space projection operators:
  total allocation   :     135963.02 KBytes
  max/ min on nodes  :       7027.37       4297.89

    ORTHCH:  cpu time      0.2867: real time      0.2889
     LOOP+:  cpu time     13.8575: real time     14.0149


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.7367: real time      3.7672
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9021: real time      3.9341

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3277042E-01  (-0.1774591E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9053053 magnetization 

  free energy =  -0.181130154520E+04  energy without entropy=  -0.181130154520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2918: real time      0.2941
  RMM-DIIS:  cpu time      1.5187: real time      1.5332
    ORTHCH:  cpu time      0.0732: real time      0.0737
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0469: real time      2.0655

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1296473E-02  (-0.1376740E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9054513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340

  free energy =  -0.181130284167E+04  energy without entropy=  -0.181130284167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2871: real time      0.2893
  RMM-DIIS:  cpu time      1.7762: real time      1.7930
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2962: real time      2.3169

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3313333E-03  (-0.3381034E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9055323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260  0.6260

  free energy =  -0.181130317300E+04  energy without entropy=  -0.181130317300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.1443: real time      1.1543
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5853: real time      1.5988

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) :-0.1599632E-04  (-0.3322144E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9055323 magnetization 

  free energy =  -0.181130318900E+04  energy without entropy=  -0.181130318900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8038: real time      0.8098
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.30318900 eV

  energy  without entropy=    -1811.30318900  energy(sigma->0) =    -1811.30318900
 
 d Force =-0.3136990E-01[-0.898E-01, 0.271E-01]  d Energy =-0.3113884E-01-0.231E-03
 d Force =-0.1498578E+01[-0.176E+01,-0.124E+01]  d Ewald  =-0.1498547E+01-0.311E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.1005


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.338128    1.059079
  FORCE total and by dimension   18.343784    3.246777
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.303189  see above
  kinetic energy EKIN   =        13.129607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173582 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2588: real time      0.2878
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135970.15 KBytes
  max/ min on nodes  :       7026.09       4299.72

    ORTHCH:  cpu time      0.2848: real time      0.2870
     LOOP+:  cpu time     11.6182: real time     11.7555


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.6917: real time      3.7224
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.0749: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8577: real time      3.8901

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4519340E-01  (-0.1942301E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9055407 magnetization 

  free energy =  -0.181125797960E+04  energy without entropy=  -0.181125797960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0983: real time      0.0996
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2965: real time      0.2989
  RMM-DIIS:  cpu time      1.5118: real time      1.5248
    ORTHCH:  cpu time      0.1064: real time      0.1071
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1103: real time      2.1283

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1408758E-02  (-0.1504787E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9054020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.181125938836E+04  energy without entropy=  -0.181125938836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0870
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2847: real time      0.2870
  RMM-DIIS:  cpu time      1.7336: real time      1.7488
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2712: real time      2.2905

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3464886E-03  (-0.3549174E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9053557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666  0.6666

  free energy =  -0.181125973485E+04  energy without entropy=  -0.181125973485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2845: real time      0.2867
  RMM-DIIS:  cpu time      1.1736: real time      1.1841
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6310

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.1325105E-04  (-0.3791282E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9053557 magnetization 

  free energy =  -0.181125974810E+04  energy without entropy=  -0.181125974810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0755
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8031: real time      0.8088
    FORCOR:  cpu time      0.1228: real time      0.1235
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1811.25974810 eV

  energy  without entropy=    -1811.25974810  energy(sigma->0) =    -1811.25974810
 
 d Force =-0.4365403E-01[-0.101E+00, 0.139E-01]  d Energy =-0.4344090E-01-0.213E-03
 d Force =-0.1536508E+01[-0.179E+01,-0.128E+01]  d Ewald  =-0.1536496E+01-0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.091663    1.062537
  FORCE total and by dimension   18.403673    2.982803
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.259748  see above
  kinetic energy EKIN   =        13.086122
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173626 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   339.447
 mean temperature <T/S>/<1/S>  :   339.447

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2668: real time      0.3068
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135954.16 KBytes
  max/ min on nodes  :       7025.68       4299.52

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     11.6543: real time     11.7929


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.9486: real time      3.9808
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1108: real time      4.1446

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5416633E-01  (-0.1603882E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9050462 magnetization 

  free energy =  -0.181120556852E+04  energy without entropy=  -0.181120556852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0693
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2922: real time      0.2945
  RMM-DIIS:  cpu time      1.4654: real time      1.4776
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9927: real time      2.0109

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1295636E-02  (-0.1413071E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9052366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.181120686415E+04  energy without entropy=  -0.181120686415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.7445: real time      1.7597
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2611: real time      2.2802

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3345616E-03  (-0.3446935E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9052991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282  0.7282

  free energy =  -0.181120719872E+04  energy without entropy=  -0.181120719872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1029
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.1716: real time      1.1818
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6482: real time      1.6621

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) :-0.4914262E-05  (-0.3617412E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9052991 magnetization 

  free energy =  -0.181120720363E+04  energy without entropy=  -0.181120720363E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.7987: real time      0.8049
    FORCOR:  cpu time      0.1543: real time      0.1551
    FORHAR:  cpu time      0.0673: real time      0.0682
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.20720363 eV

  energy  without entropy=    -1811.20720363  energy(sigma->0) =    -1811.20720363
 
 d Force =-0.5272079E-01[-0.109E+00, 0.386E-02]  d Energy =-0.5254447E-01-0.176E-03
 d Force =-0.1536311E+01[-0.179E+01,-0.129E+01]  d Ewald  =-0.1536323E+01 0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0986


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.244584    1.067622
  FORCE total and by dimension   18.491760    3.235321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.207204  see above
  kinetic energy EKIN   =        13.033622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173581 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2696: real time      0.2995
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135948.12 KBytes
  max/ min on nodes  :       7021.91       4302.59

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.8438: real time     11.9812


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6546: real time      3.6856
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8180: real time      3.8505

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5925626E-01  (-0.1907185E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9057085 magnetization 

  free energy =  -0.181114794246E+04  energy without entropy=  -0.181114794246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2945: real time      0.2969
  RMM-DIIS:  cpu time      1.4629: real time      1.4752
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9906: real time      2.0072

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1322446E-02  (-0.1445524E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9054326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6044
  0.6044

  free energy =  -0.181114926491E+04  energy without entropy=  -0.181114926491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0200: real time      0.0200
    EDDIAG:  cpu time      0.2859: real time      0.2881
  RMM-DIIS:  cpu time      1.7933: real time      1.8082
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3136: real time      2.3325

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3410468E-03  (-0.3517714E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9053577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  0.7468  0.7468

  free energy =  -0.181114960595E+04  energy without entropy=  -0.181114960595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2838: real time      0.2862
  RMM-DIIS:  cpu time      1.1605: real time      1.1708
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6024: real time      1.6166

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.2623165E-05  (-0.3824152E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9053577 magnetization 

  free energy =  -0.181114960858E+04  energy without entropy=  -0.181114960858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8038: real time      0.8098
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.14960858 eV

  energy  without entropy=    -1811.14960858  energy(sigma->0) =    -1811.14960858
 
 d Force =-0.5772167E-01[-0.113E+00,-0.249E-02]  d Energy =-0.5759505E-01-0.127E-03
 d Force =-0.1495927E+01[-0.174E+01,-0.126E+01]  d Ewald  =-0.1495966E+01 0.385E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0912


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.570378    1.073697
  FORCE total and by dimension   18.596969    3.563942
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.149609  see above
  kinetic energy EKIN   =        12.976151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173458 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2558: real time      0.2915
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135943.60 KBytes
  max/ min on nodes  :       7021.86       4303.00

    ORTHCH:  cpu time      0.2870: real time      0.2891
     LOOP+:  cpu time     11.5095: real time     11.6416


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0701
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6479: real time      3.6778
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8134: real time      3.8448

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.5945495E-01  (-0.2511950E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9053906 magnetization 

  free energy =  -0.181109015100E+04  energy without entropy=  -0.181109015100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4602: real time      1.4725
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9855: real time      2.0020

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1356806E-02  (-0.1468733E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9053662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147

  free energy =  -0.181109150780E+04  energy without entropy=  -0.181109150780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.7711: real time      1.7860
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2881: real time      2.3070

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3371337E-03  (-0.3446699E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9053914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  0.7546  0.7546

  free energy =  -0.181109184494E+04  energy without entropy=  -0.181109184494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2823: real time      0.2848
  RMM-DIIS:  cpu time      1.1790: real time      1.2105
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6186: real time      1.6540

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.8923278E-05  (-0.3893415E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9053914 magnetization 

  free energy =  -0.181109185386E+04  energy without entropy=  -0.181109185386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8014: real time      0.8073
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1811.09185386 eV

  energy  without entropy=    -1811.09185386  energy(sigma->0) =    -1811.09185386
 
 d Force =-0.5792577E-01[-0.112E+00,-0.414E-02]  d Energy =-0.5775471E-01-0.171E-03
 d Force =-0.1415949E+01[-0.165E+01,-0.118E+01]  d Ewald  =-0.1416001E+01 0.522E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.818618    1.080283
  FORCE total and by dimension   18.711046    3.811505
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.091854  see above
  kinetic energy EKIN   =        12.918478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173376 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2610: real time      0.2717
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135931.80 KBytes
  max/ min on nodes  :       7022.47       4302.20

    ORTHCH:  cpu time      0.2865: real time      0.2888
     LOOP+:  cpu time     11.5055: real time     11.6359


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6624: real time      3.6987
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0762: real time      0.0768
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8269: real time      3.8649

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5532386E-01  (-0.1999035E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9055901 magnetization 

  free energy =  -0.181103652108E+04  energy without entropy=  -0.181103652108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0656
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4707: real time      1.4831
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0891: real time      0.0916
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.0104: real time      2.0290

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1600484E-02  (-0.1700981E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9054060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6056
  0.6056

  free energy =  -0.181103812156E+04  energy without entropy=  -0.181103812156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0910
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2946: real time      0.2970
  RMM-DIIS:  cpu time      1.7419: real time      1.7571
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2944: real time      2.3145

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4779669E-03  (-0.4843561E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9053700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771  0.6771

  free energy =  -0.181103859953E+04  energy without entropy=  -0.181103859953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.2584: real time      1.2693
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6985: real time      1.7131

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1813463E-04  (-0.4263248E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9053700 magnetization 

  free energy =  -0.181103861767E+04  energy without entropy=  -0.181103861767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8025: real time      0.8084
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.03861767 eV

  energy  without entropy=    -1811.03861767  energy(sigma->0) =    -1811.03861767
 
 d Force =-0.5335168E-01[-0.106E+00,-0.875E-03]  d Energy =-0.5323620E-01-0.115E-03
 d Force =-0.1299493E+01[-0.153E+01,-0.107E+01]  d Ewald  =-0.1299551E+01 0.582E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.982207    1.086501
  FORCE total and by dimension   18.818742    3.972854
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.038618  see above
  kinetic energy EKIN   =        12.865352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173265 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2520: real time      0.2868
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135934.99 KBytes
  max/ min on nodes  :       7023.69       4305.14

    ORTHCH:  cpu time      0.2869: real time      0.2891
     LOOP+:  cpu time     11.6133: real time     11.7546


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7315: real time      3.7671
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8949: real time      3.9319

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4639429E-01  (-0.3640924E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9052071 magnetization 

  free energy =  -0.181099220524E+04  energy without entropy=  -0.181099220524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2889: real time      0.2914
  RMM-DIIS:  cpu time      1.4741: real time      1.4865
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9969: real time      2.0136

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1653958E-02  (-0.1750483E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9052012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346

  free energy =  -0.181099385920E+04  energy without entropy=  -0.181099385920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0974: real time      0.0990
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2797: real time      0.2820
  RMM-DIIS:  cpu time      1.8081: real time      1.8232
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0739: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3510: real time      2.3711

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4294319E-03  (-0.4310060E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9052115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718  0.6718

  free energy =  -0.181099428863E+04  energy without entropy=  -0.181099428863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2856: real time      0.2880
  RMM-DIIS:  cpu time      1.2286: real time      1.2392
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6728: real time      1.6871

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2097335E-04  (-0.4346726E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9052115 magnetization 

  free energy =  -0.181099430960E+04  energy without entropy=  -0.181099430960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0754: real time      0.0759
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8033: real time      0.8092
    FORCOR:  cpu time      0.1237: real time      0.1253
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.99430960 eV

  energy  without entropy=    -1810.99430960  energy(sigma->0) =    -1810.99430960
 
 d Force =-0.4449590E-01[-0.958E-01, 0.681E-02]  d Energy =-0.4430807E-01-0.188E-03
 d Force =-0.1152336E+01[-0.137E+01,-0.932E+00]  d Ewald  =-0.1152391E+01 0.552E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.051644    1.091859
  FORCE total and by dimension   18.911550    4.039648
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.994310  see above
  kinetic energy EKIN   =        12.821028
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173281 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.2548: real time      0.2905
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135942.57 KBytes
  max/ min on nodes  :       7027.21       4306.98

    ORTHCH:  cpu time      0.2861: real time      0.2884
     LOOP+:  cpu time     11.7008: real time     11.8407


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.9957: real time      4.0356
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1605: real time      4.2018

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3375804E-01  (-0.2268354E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9047517 magnetization 

  free energy =  -0.181096053059E+04  energy without entropy=  -0.181096053059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2921: real time      0.2945
  RMM-DIIS:  cpu time      1.4593: real time      1.4716
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9840: real time      2.0005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1270654E-02  (-0.1352372E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9048005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293

  free energy =  -0.181096180125E+04  energy without entropy=  -0.181096180125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.7387: real time      1.7538
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2562: real time      2.2763

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3272401E-03  (-0.3316990E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9049333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666  0.6666

  free energy =  -0.181096212849E+04  energy without entropy=  -0.181096212849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2809: real time      0.2831
  RMM-DIIS:  cpu time      1.1571: real time      1.1681
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5948: real time      1.6092

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.1625960E-04  (-0.3451325E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9049333 magnetization 

  free energy =  -0.181096214475E+04  energy without entropy=  -0.181096214475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8037: real time      0.8094
    FORCOR:  cpu time      0.1254: real time      0.1260
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.96214475 eV

  energy  without entropy=    -1810.96214475  energy(sigma->0) =    -1810.96214475
 
 d Force =-0.3229159E-01[-0.828E-01, 0.182E-01]  d Energy =-0.3216486E-01-0.127E-03
 d Force =-0.9825036E+00[-0.120E+01,-0.766E+00]  d Ewald  =-0.9825523E+00 0.487E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.025302    1.095822
  FORCE total and by dimension   18.980201    4.011030
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.962145  see above
  kinetic energy EKIN   =        12.788832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173313 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.2605: real time      0.2709
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135941.42 KBytes
  max/ min on nodes  :       7027.44       4307.45

    ORTHCH:  cpu time      0.2871: real time      0.2893
     LOOP+:  cpu time     11.8078: real time     11.9255


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0662
    SETDIJ:  cpu time      0.0206: real time      0.0207
     EDDAV:  cpu time      3.8605: real time      3.8925
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0235: real time      4.0571

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1935248E-01  (-0.1334742E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9041100 magnetization 

  free energy =  -0.181094277601E+04  energy without entropy=  -0.181094277601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0676
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2898: real time      0.2922
  RMM-DIIS:  cpu time      1.4599: real time      1.4722
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9837: real time      2.0000

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1130018E-02  (-0.1227686E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9042658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587

  free energy =  -0.181094390603E+04  energy without entropy=  -0.181094390603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.7631: real time      1.7793
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2780: real time      2.2983

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3095378E-03  (-0.3156910E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9043906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854  0.6854

  free energy =  -0.181094421556E+04  energy without entropy=  -0.181094421556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3446: real time      0.3480
  RMM-DIIS:  cpu time      1.1238: real time      1.1336
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6246: real time      1.6391

 eigenvalue-minimisations  :  1093
 total energy-change (2. order) :-0.8930139E-05  (-0.3131176E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9043906 magnetization 

  free energy =  -0.181094422449E+04  energy without entropy=  -0.181094422449E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8043: real time      0.8103
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.94422449 eV

  energy  without entropy=    -1810.94422449  energy(sigma->0) =    -1810.94422449
 
 d Force =-0.1799032E-01[-0.680E-01, 0.320E-01]  d Energy =-0.1792025E-01-0.701E-04
 d Force =-0.7996910E+00[-0.101E+01,-0.585E+00]  d Ewald  =-0.7997333E+00 0.423E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.1087


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.907859    1.097978
  FORCE total and by dimension   19.017534    3.891963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.944224  see above
  kinetic energy EKIN   =        12.770848
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173376 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2564: real time      0.2969
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135939.27 KBytes
  max/ min on nodes  :       7027.03       4308.69

    ORTHCH:  cpu time      0.2849: real time      0.2871
     LOOP+:  cpu time     11.6975: real time     11.8522


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8548: real time      3.8866
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0164: real time      4.0498

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4753226E-02  (-0.1558368E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9035151 magnetization 

  free energy =  -0.181093946234E+04  energy without entropy=  -0.181093946234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0688
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2898: real time      0.2920
  RMM-DIIS:  cpu time      1.4687: real time      1.4812
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9937: real time      2.0101

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1425597E-02  (-0.1506156E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9037392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

  free energy =  -0.181094088794E+04  energy without entropy=  -0.181094088794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2792: real time      0.2815
  RMM-DIIS:  cpu time      1.8155: real time      1.8308
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3284: real time      2.3478

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4265635E-03  (-0.4322164E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9039312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6790
  0.6790  0.6790

  free energy =  -0.181094131450E+04  energy without entropy=  -0.181094131450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.1698: real time      1.1801
    ORTHCH:  cpu time      0.0866: real time      0.0871
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6235: real time      1.6374

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.1817170E-04  (-0.3824749E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9039312 magnetization 

  free energy =  -0.181094133267E+04  energy without entropy=  -0.181094133267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0760: real time      0.0765
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8025: real time      0.8082
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.94133267 eV

  energy  without entropy=    -1810.94133267  energy(sigma->0) =    -1810.94133267
 
 d Force =-0.3043890E-02[-0.530E-01, 0.469E-01]  d Energy =-0.2891824E-02-0.152E-03
 d Force =-0.6144497E+00[-0.829E+00,-0.399E+00]  d Ewald  =-0.6144750E+00 0.253E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.1009


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.708676    1.098249
  FORCE total and by dimension   19.022232    3.691766
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.941333  see above
  kinetic energy EKIN   =        12.767720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.173613 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.2550: real time      0.2867
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135930.91 KBytes
  max/ min on nodes  :       7029.34       4306.27

    ORTHCH:  cpu time      0.2861: real time      0.2882
     LOOP+:  cpu time     11.7470: real time     11.8843


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.7391: real time      3.7708
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9040: real time      3.9373

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9471285E-02  (-0.2802874E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9027948 magnetization 

  free energy =  -0.181095078578E+04  energy without entropy=  -0.181095078578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0692
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4707: real time      1.4834
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9978: real time      2.0146

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1466682E-02  (-0.1562543E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9030300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  0.6429

  free energy =  -0.181095225247E+04  energy without entropy=  -0.181095225247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2811: real time      0.2835
  RMM-DIIS:  cpu time      1.7594: real time      1.7745
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2727: real time      2.2919

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3787676E-03  (-0.3825764E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9031276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  0.6520  0.6520

  free energy =  -0.181095263123E+04  energy without entropy=  -0.181095263123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2818: real time      0.2843
  RMM-DIIS:  cpu time      1.2071: real time      1.2177
    ORTHCH:  cpu time      0.1145: real time      0.1151
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6906: real time      1.7050

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.1710502E-04  (-0.4025993E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9031276 magnetization 

  free energy =  -0.181095264834E+04  energy without entropy=  -0.181095264834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0760: real time      0.0765
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.8003: real time      0.8062
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.95264834 eV

  energy  without entropy=    -1810.95264834  energy(sigma->0) =    -1810.95264834
 
 d Force = 0.1109618E-01[-0.390E-01, 0.612E-01]  d Energy = 0.1131567E-01-0.219E-03
 d Force =-0.4374300E+00[-0.655E+00,-0.220E+00]  d Ewald  =-0.4374429E+00 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     3.436544    1.096945
  FORCE total and by dimension   18.999647    3.418764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.952648  see above
  kinetic energy EKIN   =        12.778647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.174001 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.2551: real time      0.2982
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135942.58 KBytes
  max/ min on nodes  :       7030.24       4306.54

    ORTHCH:  cpu time      0.2879: real time      0.2902
     LOOP+:  cpu time     11.6503: real time     11.7928


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7307: real time      3.7677
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8945: real time      3.9330

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2154756E-01  (-0.1997569E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9015781 magnetization 

  free energy =  -0.181097417879E+04  energy without entropy=  -0.181097417879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2874: real time      0.2898
  RMM-DIIS:  cpu time      1.4619: real time      1.4743
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9840: real time      2.0005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1226088E-02  (-0.1326890E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9019725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092

  free energy =  -0.181097540488E+04  energy without entropy=  -0.181097540488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2841: real time      0.2863
  RMM-DIIS:  cpu time      1.7864: real time      1.8015
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3051: real time      2.3244

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3223087E-03  (-0.3284384E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9022430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961  0.6961

  free energy =  -0.181097572719E+04  energy without entropy=  -0.181097572719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0940
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2852: real time      0.2876
  RMM-DIIS:  cpu time      1.1606: real time      1.1707
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6287: real time      1.6434

 eigenvalue-minimisations  :  1108
 total energy-change (2. order) :-0.9546115E-05  (-0.3432281E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9022430 magnetization 

  free energy =  -0.181097573674E+04  energy without entropy=  -0.181097573674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8039: real time      0.8097
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.97573674 eV

  energy  without entropy=    -1810.97573674  energy(sigma->0) =    -1810.97573674
 
 d Force = 0.2297265E-01[-0.279E-01, 0.738E-01]  d Energy = 0.2308840E-01-0.116E-03
 d Force =-0.2783190E+00[-0.500E+00,-0.562E-01]  d Ewald  =-0.2783128E+00-0.616E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.108592    1.094053
  FORCE total and by dimension   18.949559    3.089825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.975737  see above
  kinetic energy EKIN   =        12.801380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.174357 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   332.537
 mean temperature <T/S>/<1/S>  :   332.537

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.2664: real time      0.2828
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135935.20 KBytes
  max/ min on nodes  :       7030.55       4306.79

    ORTHCH:  cpu time      0.2869: real time      0.2891
     LOOP+:  cpu time     11.6126: real time     11.7318


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0664
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.8111: real time      3.8431
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9745: real time      4.0083

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2988579E-01  (-0.1737157E-02)
 number of electron    1200.0000038 magnetization 
 augmentation part      -31.9001123 magnetization 

  free energy =  -0.181100561298E+04  energy without entropy=  -0.181100561298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0199
    EDDIAG:  cpu time      0.2904: real time      0.2926
  RMM-DIIS:  cpu time      1.5563: real time      1.5908
    ORTHCH:  cpu time      0.0916: real time      0.0922
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1025: real time      2.1413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1233593E-02  (-0.1378230E-02)
 number of electron    1200.0000038 magnetization 
 augmentation part      -31.9008212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553

  free energy =  -0.181100684657E+04  energy without entropy=  -0.181100684657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2843: real time      0.2867
  RMM-DIIS:  cpu time      1.7316: real time      1.7462
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2498: real time      2.2683

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3265151E-03  (-0.3324943E-03)
 number of electron    1200.0000038 magnetization 
 augmentation part      -31.9011567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  0.7267  0.7267

  free energy =  -0.181100717309E+04  energy without entropy=  -0.181100717309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0683
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.1308: real time      1.1404
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5699: real time      1.5841

 eigenvalue-minimisations  :  1115
 total energy-change (2. order) :-0.3041394E-05  (-0.3642822E-04)
 number of electron    1200.0000038 magnetization 
 augmentation part      -31.9011567 magnetization 

  free energy =  -0.181100717613E+04  energy without entropy=  -0.181100717613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0745
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8056: real time      0.8115
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.00717613 eV

  energy  without entropy=    -1811.00717613  energy(sigma->0) =    -1811.00717613
 
 d Force = 0.3127779E-01[-0.205E-01, 0.830E-01]  d Energy = 0.3143940E-01-0.162E-03
 d Force =-0.1452499E+00[-0.373E+00, 0.828E-01]  d Ewald  =-0.1452306E+00-0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: 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     2.878817    1.090098
  FORCE total and by dimension   18.881057    2.875469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.007176  see above
  kinetic energy EKIN   =        12.832370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.174806 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.2584: real time      0.2737
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135930.20 KBytes
  max/ min on nodes  :       7030.05       4305.91

    ORTHCH:  cpu time      0.2872: real time      0.2894
     LOOP+:  cpu time     11.6871: real time     11.8259


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.6991: real time      3.7307
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8635: real time      3.8966

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3346835E-01  (-0.1521517E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -31.8989720 magnetization 

  free energy =  -0.181104064144E+04  energy without entropy=  -0.181104064144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0918
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2885: real time      0.2908
  RMM-DIIS:  cpu time      1.5369: real time      1.5497
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0839: real time      2.1009

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1527088E-02  (-0.1667366E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -31.8998924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.181104216853E+04  energy without entropy=  -0.181104216853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.7430: real time      1.7580
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2567: real time      2.2759

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4534196E-03  (-0.4617592E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -31.9003023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  0.7707  0.7707

  free energy =  -0.181104262195E+04  energy without entropy=  -0.181104262195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2840: real time      0.2864
  RMM-DIIS:  cpu time      1.2531: real time      1.2640
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6946: real time      1.7092

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1486477E-04  (-0.4492919E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -31.9003023 magnetization 

  free energy =  -0.181104263681E+04  energy without entropy=  -0.181104263681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8032: real time      0.8090
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.04263681 eV

  energy  without entropy=    -1811.04263681  energy(sigma->0) =    -1811.04263681
 
 d Force = 0.3524660E-01[-0.176E-01, 0.881E-01]  d Energy = 0.3546068E-01-0.214E-03
 d Force =-0.4412808E-01[-0.279E+00, 0.191E+00]  d Ewald  =-0.4409360E-01-0.345E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.805014    1.085522
  FORCE total and by dimension   18.801787    2.804964
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.042637  see above
  kinetic energy EKIN   =        12.867307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.175329 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2542: real time      0.3100
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135927.58 KBytes
  max/ min on nodes  :       7031.35       4306.03

    ORTHCH:  cpu time      0.2894: real time      0.2916
     LOOP+:  cpu time     11.6855: real time     11.8398


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6705: real time      3.7007
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8353: real time      3.8671

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3290714E-01  (-0.2204157E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.8982638 magnetization 

  free energy =  -0.181107552909E+04  energy without entropy=  -0.181107552909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2891: real time      0.2913
  RMM-DIIS:  cpu time      1.4718: real time      1.4847
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9958: real time      2.0127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1441634E-02  (-0.1577745E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.8988770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7179
  0.7179

  free energy =  -0.181107697072E+04  energy without entropy=  -0.181107697072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.7332: real time      1.7483
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2481: real time      2.2672

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4153811E-03  (-0.4169119E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.8992234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7000
  0.7000  0.7000

  free energy =  -0.181107738610E+04  energy without entropy=  -0.181107738610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2810: real time      0.2841
  RMM-DIIS:  cpu time      1.2358: real time      1.2469
    ORTHCH:  cpu time      0.0729: real time      0.0734
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6761: real time      1.6916

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.1427552E-04  (-0.4098096E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.8992234 magnetization 

  free energy =  -0.181107740038E+04  energy without entropy=  -0.181107740038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8014: real time      0.8074
    FORCOR:  cpu time      0.1465: real time      0.1658
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1811.07740038 eV

  energy  without entropy=    -1811.07740038  energy(sigma->0) =    -1811.07740038
 
 d Force = 0.3457288E-01[-0.194E-01, 0.885E-01]  d Energy = 0.3476356E-01-0.191E-03
 d Force = 0.2165144E-01[-0.220E+00, 0.264E+00]  d Ewald  = 0.2168980E-01-0.384E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1252: real time      0.1260


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.707377    1.080927
  FORCE total and by dimension   18.722211    2.704399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.077400  see above
  kinetic energy EKIN   =        12.901573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.175827 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.2897: real time      0.3287
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135928.35 KBytes
  max/ min on nodes  :       7030.32       4303.02

    ORTHCH:  cpu time      0.2901: real time      0.2923
     LOOP+:  cpu time     11.6319: real time     11.8372


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6389: real time      3.6698
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0783: real time      0.0787
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8071: real time      3.8394

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2771001E-01  (-0.2111442E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.8970582 magnetization 

  free energy =  -0.181110509611E+04  energy without entropy=  -0.181110509611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0725
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2928: real time      0.2952
  RMM-DIIS:  cpu time      1.4633: real time      1.4761
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0778
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9941: real time      2.0157

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1338067E-02  (-0.1411964E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.8979371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.181110643417E+04  energy without entropy=  -0.181110643417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2803: real time      0.2826
  RMM-DIIS:  cpu time      1.7755: real time      1.7912
    ORTHCH:  cpu time      0.0914: real time      0.0920
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3122: real time      2.3320

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3676940E-03  (-0.3719356E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.8984156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116  0.6116

  free energy =  -0.181110680187E+04  energy without entropy=  -0.181110680187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.1307: real time      1.1413
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5716: real time      1.5857

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.1936914E-04  (-0.3467855E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.8984156 magnetization 

  free energy =  -0.181110682124E+04  energy without entropy=  -0.181110682124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8052: real time      0.8111
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1811.10682124 eV

  energy  without entropy=    -1811.10682124  energy(sigma->0) =    -1811.10682124
 
 d Force = 0.2923192E-01[-0.258E-01, 0.843E-01]  d Energy = 0.2942086E-01-0.189E-03
 d Force = 0.5150924E-01[-0.197E+00, 0.300E+00]  d Ewald  = 0.5155345E-01-0.442E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1223: real time      0.1311


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.591029    1.076507
  FORCE total and by dimension   18.645640    2.575528
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.106821  see above
  kinetic energy EKIN   =        12.930526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.176295 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.2509: real time      0.2797
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135935.17 KBytes
  max/ min on nodes  :       7032.30       4301.45

    ORTHCH:  cpu time      0.2878: real time      0.2900
     LOOP+:  cpu time     11.4996: real time     11.6388


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.6860: real time      3.7169
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8523: real time      3.8848

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1800157E-01  (-0.1905643E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.8964373 magnetization 

  free energy =  -0.181112480344E+04  energy without entropy=  -0.181112480344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2910: real time      0.2934
  RMM-DIIS:  cpu time      1.4655: real time      1.4780
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9889: real time      2.0056

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1391751E-02  (-0.1509799E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.8971154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361

  free energy =  -0.181112619519E+04  energy without entropy=  -0.181112619519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7338: real time      1.7493
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2501: real time      2.2697

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4059002E-03  (-0.4147869E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.8974735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573  0.6573

  free energy =  -0.181112660109E+04  energy without entropy=  -0.181112660109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3461: real time      0.3488
  RMM-DIIS:  cpu time      1.2096: real time      1.2208
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7125: real time      1.7277

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.9712632E-05  (-0.3813178E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.8974735 magnetization 

  free energy =  -0.181112661080E+04  energy without entropy=  -0.181112661080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8040: real time      0.8101
    FORCOR:  cpu time      0.1351: real time      0.1358
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.12661080 eV

  energy  without entropy=    -1811.12661080  energy(sigma->0) =    -1811.12661080
 
 d Force = 0.1955470E-01[-0.365E-01, 0.756E-01]  d Energy = 0.1978957E-01-0.235E-03
 d Force = 0.4757646E-01[-0.207E+00, 0.302E+00]  d Ewald  = 0.4761930E-01-0.428E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.684425    1.072848
  FORCE total and by dimension   18.582271    2.472177
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.126611  see above
  kinetic energy EKIN   =        12.949855
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.176756 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2577: real time      0.2666
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135939.44 KBytes
  max/ min on nodes  :       7032.70       4303.28

    ORTHCH:  cpu time      0.2867: real time      0.2891
     LOOP+:  cpu time     11.6273: real time     11.7359


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.9011: real time      3.9348
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0638: real time      4.0989

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.4925717E-02  (-0.1998667E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.8957208 magnetization 

  free energy =  -0.181113152681E+04  energy without entropy=  -0.181113152681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0868
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2932: real time      0.2955
  RMM-DIIS:  cpu time      1.4977: real time      1.5170
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0452: real time      2.0688

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1315995E-02  (-0.1479489E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.8965446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597

  free energy =  -0.181113284280E+04  energy without entropy=  -0.181113284280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2820: real time      0.2845
  RMM-DIIS:  cpu time      1.7430: real time      1.7579
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2570: real time      2.2763

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3983417E-03  (-0.4071490E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.8969510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  0.7858  0.7858

  free energy =  -0.181113324114E+04  energy without entropy=  -0.181113324114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2824: real time      0.2861
  RMM-DIIS:  cpu time      1.1763: real time      1.1868
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6169: real time      1.6323

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.5016125E-05  (-0.3990215E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.8969510 magnetization 

  free energy =  -0.181113324616E+04  energy without entropy=  -0.181113324616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8041: real time      0.8097
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1811.13324616 eV

  energy  without entropy=    -1811.13324616  energy(sigma->0) =    -1811.13324616
 
 d Force = 0.6402729E-02[-0.503E-01, 0.631E-01]  d Energy = 0.6635357E-02-0.233E-03
 d Force = 0.1455342E-01[-0.245E+00, 0.274E+00]  d Ewald  = 0.1459397E-01-0.405E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.760360    1.070387
  FORCE total and by dimension   18.539650    2.559224
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.133246  see above
  kinetic energy EKIN   =        12.956104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177142 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2599: real time      0.2695
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135945.10 KBytes
  max/ min on nodes  :       7033.38       4302.01

    ORTHCH:  cpu time      0.2883: real time      0.2905
     LOOP+:  cpu time     11.8011: real time     11.9194


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8563: real time      3.8899
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0202: real time      4.0554

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1078747E-01  (-0.2372690E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.8956855 magnetization 

  free energy =  -0.181112245367E+04  energy without entropy=  -0.181112245367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2933: real time      0.2957
  RMM-DIIS:  cpu time      1.5275: real time      1.5403
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0543: real time      2.0711

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1358325E-02  (-0.1513249E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.8961412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748

  free energy =  -0.181112381200E+04  energy without entropy=  -0.181112381200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0874
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.7260: real time      1.7407
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2631: real time      2.2820

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3628044E-03  (-0.3678482E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.8963417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7463
  0.7463  0.7463

  free energy =  -0.181112417480E+04  energy without entropy=  -0.181112417480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2829: real time      0.2851
  RMM-DIIS:  cpu time      1.1825: real time      1.1929
    ORTHCH:  cpu time      0.1063: real time      0.1068
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6586: real time      1.6726

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.7275725E-05  (-0.3960146E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.8963417 magnetization 

  free energy =  -0.181112418208E+04  energy without entropy=  -0.181112418208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0541: real time      0.0542
    FORNL :  cpu time      0.8460: real time      0.8525
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0598: real time      0.0601
    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  =     -1811.12418208 eV

  energy  without entropy=    -1811.12418208  energy(sigma->0) =    -1811.12418208
 
 d Force =-0.9149298E-02[-0.663E-01, 0.480E-01]  d Energy =-0.9064081E-02-0.852E-04
 d Force =-0.4083491E-01[-0.303E+00, 0.221E+00]  d Ewald  =-0.4081213E-01-0.228E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.815260    1.069156
  FORCE total and by dimension   18.518332    2.629424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.124182  see above
  kinetic energy EKIN   =        12.946886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177296 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.2545: real time      0.3006
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135943.45 KBytes
  max/ min on nodes  :       7034.81       4302.11

    ORTHCH:  cpu time      0.2839: real time      0.2861
     LOOP+:  cpu time     11.8294: real time     11.9756


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.7431: real time      3.7745
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9072: real time      3.9401

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2700620E-01  (-0.1453960E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.8952862 magnetization 

  free energy =  -0.181109716861E+04  energy without entropy=  -0.181109716861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2915: real time      0.2938
  RMM-DIIS:  cpu time      1.4797: real time      1.4921
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0055: real time      2.0220

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1123011E-02  (-0.1246451E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.8959273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.6477

  free energy =  -0.181109829162E+04  energy without entropy=  -0.181109829162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.7346: real time      1.7495
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2509: real time      2.2698

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3386701E-03  (-0.3461487E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.8962347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.7399  0.7399

  free energy =  -0.181109863029E+04  energy without entropy=  -0.181109863029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.1498: real time      1.1595
    ORTHCH:  cpu time      0.1056: real time      0.1062
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6393

 eigenvalue-minimisations  :  1082
 total energy-change (2. order) :-0.8364514E-05  (-0.3282645E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.8962347 magnetization 

  free energy =  -0.181109863865E+04  energy without entropy=  -0.181109863865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0778: real time      0.0783
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.8237: real time      0.8295
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1811.09863865 eV

  energy  without entropy=    -1811.09863865  energy(sigma->0) =    -1811.09863865
 
 d Force =-0.2575098E-01[-0.830E-01, 0.315E-01]  d Energy =-0.2554343E-01-0.208E-03
 d Force =-0.1102537E+00[-0.373E+00, 0.152E+00]  d Ewald  =-0.1102413E+00-0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.849058    1.069547
  FORCE total and by dimension   18.525092    2.681040
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.098639  see above
  kinetic energy EKIN   =        12.921162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177477 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2561: real time      0.2905
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135946.02 KBytes
  max/ min on nodes  :       7037.45       4301.11

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     11.5987: real time     11.7297


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0332: real time      0.0333
     EDDAV:  cpu time      3.8015: real time      3.8328
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9791: real time      4.0120

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4343467E-01  (-0.2097670E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.8958226 magnetization 

  free energy =  -0.181105519562E+04  energy without entropy=  -0.181105519562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0688
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2883: real time      0.2906
  RMM-DIIS:  cpu time      1.4687: real time      1.4813
    ORTHCH:  cpu time      0.0698: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9924: real time      2.0091

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1406057E-02  (-0.1536589E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.8960104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015

  free energy =  -0.181105660167E+04  energy without entropy=  -0.181105660167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0716
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.7342: real time      1.7494
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2497: real time      2.2727

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4313002E-03  (-0.4348265E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.8961096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092  0.7092

  free energy =  -0.181105703297E+04  energy without entropy=  -0.181105703297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3420: real time      0.3456
  RMM-DIIS:  cpu time      1.1928: real time      1.2038
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6923: real time      1.7081

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.1455049E-04  (-0.3948763E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.8961096 magnetization 

  free energy =  -0.181105704752E+04  energy without entropy=  -0.181105704752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8043: real time      0.8102
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1811.05704752 eV

  energy  without entropy=    -1811.05704752  energy(sigma->0) =    -1811.05704752
 
 d Force =-0.4178296E-01[-0.986E-01, 0.151E-01]  d Energy =-0.4159113E-01-0.192E-03
 d Force =-0.1845480E+00[-0.445E+00, 0.759E-01]  d Ewald  =-0.1845457E+00-0.230E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: 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     2.862001    1.071561
  FORCE total and by dimension   18.559981    2.714170
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.057048  see above
  kinetic energy EKIN   =        12.879502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177545 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2607: real time      0.2724
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135941.68 KBytes
  max/ min on nodes  :       7035.84       4300.32

    ORTHCH:  cpu time      0.2858: real time      0.2881
     LOOP+:  cpu time     11.7029: real time     11.8185


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.8486: real time      3.8806
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.0144: real time      4.0478

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5714659E-01  (-0.2180451E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8960304 magnetization 

  free energy =  -0.181099988638E+04  energy without entropy=  -0.181099988638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4699: real time      1.4825
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9938: real time      2.0103

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1289109E-02  (-0.1361858E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8962642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  0.6590

  free energy =  -0.181100117549E+04  energy without entropy=  -0.181100117549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.7290: real time      1.7440
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0739: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2424: real time      2.2615

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3405815E-03  (-0.3426746E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8964069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583  0.6583

  free energy =  -0.181100151607E+04  energy without entropy=  -0.181100151607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2814: real time      0.2835
  RMM-DIIS:  cpu time      1.1881: real time      1.1987
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6287: real time      1.6427

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2061652E-04  (-0.3494795E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8964069 magnetization 

  free energy =  -0.181100153669E+04  energy without entropy=  -0.181100153669E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8042: real time      0.8100
    FORCOR:  cpu time      0.1240: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.00153669 eV

  energy  without entropy=    -1811.00153669  energy(sigma->0) =    -1811.00153669
 
 d Force =-0.5577059E-01[-0.112E+00, 0.412E-03]  d Energy =-0.5551084E-01-0.260E-03
 d Force =-0.2544156E+00[-0.511E+00, 0.208E-02]  d Ewald  =-0.2544296E+00 0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.891447    1.074910
  FORCE total and by dimension   18.617979    2.729353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.001537  see above
  kinetic energy EKIN   =        12.823943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177594 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   333.797
 mean temperature <T/S>/<1/S>  :   333.797

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2654: real time      0.3037
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135950.73 KBytes
  max/ min on nodes  :       7037.30       4298.19

    ORTHCH:  cpu time      0.2950: real time      0.2973
     LOOP+:  cpu time     11.6830: real time     11.8187


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6692: real time      3.6985
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8356: real time      3.8664

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6780449E-01  (-0.1533916E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.8968032 magnetization 

  free energy =  -0.181093371158E+04  energy without entropy=  -0.181093371158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0945: real time      0.0954
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2906: real time      0.2928
  RMM-DIIS:  cpu time      2.1024: real time      2.1385
    ORTHCH:  cpu time      0.1732: real time      0.1741
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0809: real time      0.0838
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      2.7663: real time      2.8095

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1299241E-02  (-0.1394556E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.8966582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6267
  0.6267

  free energy =  -0.181093501083E+04  energy without entropy=  -0.181093501083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0996
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3239: real time      0.3265
  RMM-DIIS:  cpu time      1.7335: real time      1.7483
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3146: real time      2.3416

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3865167E-03  (-0.3941255E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.8965919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  0.6312  0.6312

  free energy =  -0.181093539734E+04  energy without entropy=  -0.181093539734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0657
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2867: real time      0.2892
  RMM-DIIS:  cpu time      1.1372: real time      1.1473
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5799: real time      1.5936

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) :-0.1298673E-04  (-0.3444350E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.8965919 magnetization 

  free energy =  -0.181093541033E+04  energy without entropy=  -0.181093541033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8028: real time      0.8085
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.93541033 eV

  energy  without entropy=    -1810.93541033  energy(sigma->0) =    -1810.93541033
 
 d Force =-0.6636138E-01[-0.121E+00,-0.112E-01]  d Energy =-0.6612636E-01-0.235E-03
 d Force =-0.3112337E+00[-0.562E+00,-0.605E-01]  d Ewald  =-0.3112610E+00 0.274E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.5242


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.951587    1.079376
  FORCE total and by dimension   18.695338    2.726489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.935410  see above
  kinetic energy EKIN   =        12.757866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177544 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2599: real time      1.1687
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135942.71 KBytes
  max/ min on nodes  :       7038.71       4298.09

    ORTHCH:  cpu time      0.2848: real time      0.2870
     LOOP+:  cpu time     12.3407: real time     13.7539


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7175: real time      3.7501
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8820: real time      3.9160

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7407763E-01  (-0.2366904E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.8972577 magnetization 

  free energy =  -0.181086131972E+04  energy without entropy=  -0.181086131972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.5525: real time      1.5653
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0773: real time      2.0943

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1487133E-02  (-0.1591454E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.8971987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.6219

  free energy =  -0.181086280685E+04  energy without entropy=  -0.181086280685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0876
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.7481: real time      1.7643
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2823: real time      2.3027

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4302591E-03  (-0.4337112E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.8971781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7228
  0.7228  0.7228

  free energy =  -0.181086323711E+04  energy without entropy=  -0.181086323711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.2834: real time      1.2958
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7226: real time      1.7386

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.1891362E-04  (-0.4203161E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.8971781 magnetization 

  free energy =  -0.181086325602E+04  energy without entropy=  -0.181086325602E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8021: real time      0.8081
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.86325602 eV

  energy  without entropy=    -1810.86325602  energy(sigma->0) =    -1810.86325602
 
 d Force =-0.7236985E-01[-0.126E+00,-0.185E-01]  d Energy =-0.7215431E-01-0.216E-03
 d Force =-0.3476623E+00[-0.591E+00,-0.104E+00]  d Ewald  =-0.3477045E+00 0.422E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.994046    1.084494
  FORCE total and by dimension   18.783984    2.706285
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.863256  see above
  kinetic energy EKIN   =        12.685833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177423 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.2556: real time      0.2912
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135933.74 KBytes
  max/ min on nodes  :       7037.23       4295.52

    ORTHCH:  cpu time      0.2861: real time      0.2883
     LOOP+:  cpu time     11.7495: real time     11.8875


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8110: real time      3.8427
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.9765: real time      4.0097

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7433554E-01  (-0.2196120E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8982399 magnetization 

  free energy =  -0.181078890157E+04  energy without entropy=  -0.181078890157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2996: real time      0.3023
  RMM-DIIS:  cpu time      1.4695: real time      1.4819
    ORTHCH:  cpu time      0.0706: real time      0.0716
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0025: real time      2.0199

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1267444E-02  (-0.1398042E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8978165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.181079016901E+04  energy without entropy=  -0.181079016901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2862: real time      0.2885
  RMM-DIIS:  cpu time      2.3327: real time      2.3498
    ORTHCH:  cpu time      0.1167: real time      0.1173
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8982: real time      2.9197

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3399602E-03  (-0.3461875E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8975778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  0.7624  0.7624

  free energy =  -0.181079050898E+04  energy without entropy=  -0.181079050898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0752
    SETDIJ:  cpu time      0.0331: real time      0.0333
    EDDIAG:  cpu time      0.2874: real time      0.2902
  RMM-DIIS:  cpu time      1.1995: real time      1.2096
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6672: real time      1.6814

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.7450952E-05  (-0.3877053E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8975778 magnetization 

  free energy =  -0.181079051643E+04  energy without entropy=  -0.181079051643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8521: real time      0.8607
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.79051643 eV

  energy  without entropy=    -1810.79051643  energy(sigma->0) =    -1810.79051643
 
 d Force =-0.7289012E-01[-0.125E+00,-0.206E-01]  d Energy =-0.7273960E-01-0.151E-03
 d Force =-0.3583599E+00[-0.594E+00,-0.123E+00]  d Ewald  =-0.3584102E+00 0.504E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.024159    1.089620
  FORCE total and by dimension   18.872769    2.667965
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.790516  see above
  kinetic energy EKIN   =        12.613301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177216 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.2590: real time      0.2928
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135928.52 KBytes
  max/ min on nodes  :       7037.42       4296.31

    ORTHCH:  cpu time      0.2865: real time      0.2888
     LOOP+:  cpu time     12.3811: real time     12.5186


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0700
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6444: real time      3.6761
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8108: real time      3.8440

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6890855E-01  (-0.1466111E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8983827 magnetization 

  free energy =  -0.181072160042E+04  energy without entropy=  -0.181072160042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2912: real time      0.2934
  RMM-DIIS:  cpu time      1.4718: real time      1.4847
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9974: real time      2.0143

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1141879E-02  (-0.1247501E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8982228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244

  free energy =  -0.181072274230E+04  energy without entropy=  -0.181072274230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0715
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.7641: real time      1.8032
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2800: real time      2.3278

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3521682E-03  (-0.3582617E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8981708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7396
  0.7396  0.7396

  free energy =  -0.181072309447E+04  energy without entropy=  -0.181072309447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.1188: real time      1.1286
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5588: real time      1.5724

 eigenvalue-minimisations  :  1097
 total energy-change (2. order) :-0.9500473E-05  (-0.3356022E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8981708 magnetization 

  free energy =  -0.181072310397E+04  energy without entropy=  -0.181072310397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8285: real time      0.8345
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.72310397 eV

  energy  without entropy=    -1810.72310397  energy(sigma->0) =    -1810.72310397
 
 d Force =-0.6760466E-01[-0.119E+00,-0.167E-01]  d Energy =-0.6741245E-01-0.192E-03
 d Force =-0.3405351E+00[-0.568E+00,-0.113E+00]  d Ewald  =-0.3405785E+00 0.433E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.109494    1.094066
  FORCE total and by dimension   18.949774    2.725853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.723104  see above
  kinetic energy EKIN   =        12.546044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177060 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.2604: real time      0.2704
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135929.20 KBytes
  max/ min on nodes  :       7037.43       4294.53

    ORTHCH:  cpu time      0.2865: real time      0.2890
     LOOP+:  cpu time     11.4645: real time     11.6015


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6733: real time      3.7053
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8360: real time      3.8695

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5815339E-01  (-0.2292108E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.8994367 magnetization 

  free energy =  -0.181066494108E+04  energy without entropy=  -0.181066494108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2924: real time      0.2948
  RMM-DIIS:  cpu time      1.4671: real time      1.4797
    ORTHCH:  cpu time      0.0695: real time      0.0700
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9943: real time      2.0110

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1251440E-02  (-0.1350647E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.8988824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.6810

  free energy =  -0.181066619252E+04  energy without entropy=  -0.181066619252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.7374: real time      1.7525
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2539: real time      2.2731

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3421480E-03  (-0.3444415E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.8985911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7156
  0.7156  0.7156

  free energy =  -0.181066653467E+04  energy without entropy=  -0.181066653467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0960
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2838: real time      0.2862
  RMM-DIIS:  cpu time      1.1676: real time      1.1800
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6373: real time      1.6535

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1436059E-04  (-0.3571910E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.8985911 magnetization 

  free energy =  -0.181066654903E+04  energy without entropy=  -0.181066654903E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8113: real time      0.8177
    FORCOR:  cpu time      0.1233: real time      0.1241
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.66654903 eV

  energy  without entropy=    -1810.66654903  energy(sigma->0) =    -1810.66654903
 
 d Force =-0.5673950E-01[-0.106E+00,-0.719E-02]  d Energy =-0.5655494E-01-0.185E-03
 d Force =-0.2939927E+00[-0.514E+00,-0.744E-01]  d Ewald  =-0.2940267E+00 0.339E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.283941    1.097012
  FORCE total and by dimension   19.000809    2.765510
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.666549  see above
  kinetic energy EKIN   =        12.489610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.176939 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.2607: real time      0.2707
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135933.10 KBytes
  max/ min on nodes  :       7037.74       4293.33

    ORTHCH:  cpu time      0.2851: real time      0.2872
     LOOP+:  cpu time     11.5316: real time     11.6428


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.8674: real time      3.8989
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0303: real time      4.0632

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4261193E-01  (-0.1811444E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8993289 magnetization 

  free energy =  -0.181062392274E+04  energy without entropy=  -0.181062392274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0877
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2952: real time      0.2975
  RMM-DIIS:  cpu time      1.4763: real time      1.5101
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0263: real time      2.0642

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1368844E-02  (-0.1432144E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8990982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.181062529158E+04  energy without entropy=  -0.181062529158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2849: real time      0.2873
  RMM-DIIS:  cpu time      1.7477: real time      1.7626
    ORTHCH:  cpu time      0.0729: real time      0.0743
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2690: real time      2.2891

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4018439E-03  (-0.4046296E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8990109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6422
  0.6422  0.6422

  free energy =  -0.181062569343E+04  energy without entropy=  -0.181062569343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.1529: real time      1.1629
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5913: real time      1.6049

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.2378724E-04  (-0.3566541E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8990109 magnetization 

  free energy =  -0.181062571721E+04  energy without entropy=  -0.181062571721E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8039: real time      0.8097
    FORCOR:  cpu time      0.1250: real time      0.1258
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.62571721 eV

  energy  without entropy=    -1810.62571721  energy(sigma->0) =    -1810.62571721
 
 d Force =-0.4103699E-01[-0.896E-01, 0.751E-02]  d Energy =-0.4083182E-01-0.205E-03
 d Force =-0.2211966E+00[-0.434E+00,-0.807E-02]  d Ewald  =-0.2212090E+00 0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.386794    1.098100
  FORCE total and by dimension   19.019653    2.788311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.625717  see above
  kinetic energy EKIN   =        12.448807
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.176910 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2566: real time      0.3086
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135940.79 KBytes
  max/ min on nodes  :       7038.34       4294.17

    ORTHCH:  cpu time      0.2892: real time      0.2914
     LOOP+:  cpu time     11.7071: real time     11.8783


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.7911: real time      3.8227
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9538: real time      3.9868

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2335303E-01  (-0.2576592E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8997751 magnetization 

  free energy =  -0.181060234040E+04  energy without entropy=  -0.181060234040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0679
    SETDIJ:  cpu time      0.0203: real time      0.0203
    EDDIAG:  cpu time      0.2924: real time      0.2947
  RMM-DIIS:  cpu time      1.5533: real time      1.5658
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0817: real time      2.0981

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1469564E-02  (-0.1545542E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8994319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614

  free energy =  -0.181060380996E+04  energy without entropy=  -0.181060380996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.7264: real time      1.7416
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2430: real time      2.2621

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4003120E-03  (-0.4011851E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8992391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6203
  0.6203  0.6203

  free energy =  -0.181060421027E+04  energy without entropy=  -0.181060421027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0941
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2859: real time      0.2883
  RMM-DIIS:  cpu time      1.2302: real time      1.2428
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7018: real time      1.7182

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2446555E-04  (-0.4004205E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8992391 magnetization 

  free energy =  -0.181060423474E+04  energy without entropy=  -0.181060423474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8055: real time      0.8114
    FORCOR:  cpu time      0.1246: real time      0.1251
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.60423474 eV

  energy  without entropy=    -1810.60423474  energy(sigma->0) =    -1810.60423474
 
 d Force =-0.2171402E-01[-0.695E-01, 0.261E-01]  d Energy =-0.2148248E-01-0.232E-03
 d Force =-0.1268618E+00[-0.335E+00, 0.815E-01]  d Ewald  =-0.1268428E+00-0.190E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: 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     3.411153    1.096516
  FORCE total and by dimension   18.992216    2.792129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.604235  see above
  kinetic energy EKIN   =        12.427230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177005 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.2588: real time      0.3042
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135957.60 KBytes
  max/ min on nodes  :       7042.46       4293.23

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time     11.7740: real time     11.9190


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7435: real time      3.7759
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9046: real time      3.9385

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1639064E-02  (-0.1633579E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8994837 magnetization 

  free energy =  -0.181060257121E+04  energy without entropy=  -0.181060257121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2945: real time      0.2968
  RMM-DIIS:  cpu time      1.4774: real time      1.4903
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0062: real time      2.0230

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1138184E-02  (-0.1220812E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8994423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  0.6151

  free energy =  -0.181060370939E+04  energy without entropy=  -0.181060370939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2828: real time      0.2850
  RMM-DIIS:  cpu time      1.7446: real time      1.7605
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2615: real time      2.2813

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3428768E-03  (-0.3473534E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8994107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852  0.6852

  free energy =  -0.181060405227E+04  energy without entropy=  -0.181060405227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2848: real time      0.2873
  RMM-DIIS:  cpu time      1.1744: real time      1.1845
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6162: real time      1.6299

 eigenvalue-minimisations  :  1095
 total energy-change (2. order) :-0.1248131E-04  (-0.3202083E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8994107 magnetization 

  free energy =  -0.181060406475E+04  energy without entropy=  -0.181060406475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8045: real time      0.8103
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0615: real time      0.0618
    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  =     -1810.60406475 eV

  energy  without entropy=    -1810.60406475  energy(sigma->0) =    -1810.60406475
 
 d Force =-0.3471892E-03[-0.479E-01, 0.472E-01]  d Energy =-0.1699874E-03-0.177E-03
 d Force =-0.1740570E-01[-0.223E+00, 0.188E+00]  d Ewald  =-0.1735174E-01-0.540E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.354219    1.092284
  FORCE total and by dimension   18.918913    2.779510
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.604065  see above
  kinetic energy EKIN   =        12.426914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177151 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2650: real time      0.3059
    FEWALD:  cpu time      0.0171: real time      0.0172

 real space projection operators:
  total allocation   :     135959.20 KBytes
  max/ min on nodes  :       7045.69       4295.67

    ORTHCH:  cpu time      0.3157: real time      0.3180
     LOOP+:  cpu time     11.6217: real time     11.7610


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1063: real time      0.1074
    SETDIJ:  cpu time      0.0269: real time      0.0270
     EDDAV:  cpu time      3.7121: real time      3.7435
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9221: real time      3.9552

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1979685E-01  (-0.2065666E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8995712 magnetization 

  free energy =  -0.181062384912E+04  energy without entropy=  -0.181062384912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0683
    SETDIJ:  cpu time      0.0207: real time      0.0208
    EDDIAG:  cpu time      0.2887: real time      0.2911
  RMM-DIIS:  cpu time      1.4711: real time      1.4845
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9964: real time      2.0140

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1220973E-02  (-0.1352466E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8994034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.181062507010E+04  energy without entropy=  -0.181062507010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2856: real time      0.2879
  RMM-DIIS:  cpu time      1.7776: real time      1.7930
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2982: real time      2.3175

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3375151E-03  (-0.3450133E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8992415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7548
  0.7548  0.7548

  free energy =  -0.181062540761E+04  energy without entropy=  -0.181062540761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0844
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.1685: real time      1.1790
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6210: real time      1.6393

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.4204769E-05  (-0.3622156E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8992415 magnetization 

  free energy =  -0.181062541182E+04  energy without entropy=  -0.181062541182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8029: real time      0.8088
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.62541182 eV

  energy  without entropy=    -1810.62541182  energy(sigma->0) =    -1810.62541182
 
 d Force = 0.2119211E-01[-0.267E-01, 0.691E-01]  d Energy = 0.2134707E-01-0.155E-03
 d Force = 0.9961142E-01[-0.105E+00, 0.305E+00]  d Ewald  = 0.9968794E-01-0.765E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.217661    1.085358
  FORCE total and by dimension   18.798944    2.752802
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.625412  see above
  kinetic energy EKIN   =        12.448029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177383 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.2571: real time      0.2752
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135958.45 KBytes
  max/ min on nodes  :       7047.15       4295.32

    ORTHCH:  cpu time      0.3152: real time      0.3175
     LOOP+:  cpu time     11.6515: real time     11.7752


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0186: real time      0.0188
     EDDAV:  cpu time      3.6203: real time      3.6518
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.7840: real time      3.8170

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3983841E-01  (-0.1839204E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.8987109 magnetization 

  free energy =  -0.181066524603E+04  energy without entropy=  -0.181066524603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4709: real time      1.4835
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9972: real time      2.0140

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1092438E-02  (-0.1196564E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.8990018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6214
  0.6214

  free energy =  -0.181066633847E+04  energy without entropy=  -0.181066633847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2853: real time      0.2876
  RMM-DIIS:  cpu time      1.7360: real time      1.7511
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2542: real time      2.2735

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3075764E-03  (-0.3134602E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.8990949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  0.7779  0.7779

  free energy =  -0.181066664604E+04  energy without entropy=  -0.181066664604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.1962: real time      1.2077
    ORTHCH:  cpu time      0.1069: real time      0.1075
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6705: real time      1.6857

 eigenvalue-minimisations  :  1094
 total energy-change (2. order) :-0.1008406E-04  (-0.3371836E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.8990949 magnetization 

  free energy =  -0.181066665613E+04  energy without entropy=  -0.181066665613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8049: real time      0.8110
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.66665613 eV

  energy  without entropy=    -1810.66665613  energy(sigma->0) =    -1810.66665613
 
 d Force = 0.4106237E-01[-0.759E-02, 0.897E-01]  d Energy = 0.4124431E-01-0.182E-03
 d Force = 0.2166334E+00[ 0.101E-01, 0.423E+00]  d Ewald  = 0.2167442E+00-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.1007


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.008635    1.076162
  FORCE total and by dimension   18.639665    2.711540
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.666656  see above
  kinetic energy EKIN   =        12.488920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.177736 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   324.284
 mean temperature <T/S>/<1/S>  :   324.284

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.2731: real time      0.3173
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135955.96 KBytes
  max/ min on nodes  :       7049.80       4295.82

    ORTHCH:  cpu time      0.2869: real time      0.2890
     LOOP+:  cpu time     11.5114: real time     11.6625


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6131: real time      3.6435
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.7786: real time      3.8103

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5651158E-01  (-0.1870751E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8982984 magnetization 

  free energy =  -0.181072315762E+04  energy without entropy=  -0.181072315762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0817
    SETDIJ:  cpu time      0.0242: real time      0.0243
    EDDIAG:  cpu time      0.4184: real time      0.4211
  RMM-DIIS:  cpu time      1.4640: real time      1.4768
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1358: real time      2.1532

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1148269E-02  (-0.1246738E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8986264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.181072430589E+04  energy without entropy=  -0.181072430589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0884
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.3247: real time      0.3273
  RMM-DIIS:  cpu time      1.7261: real time      1.7411
    ORTHCH:  cpu time      0.0709: real time      0.0722
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3050: real time      2.3252

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3142436E-03  (-0.3177521E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8986725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125  0.7125

  free energy =  -0.181072462013E+04  energy without entropy=  -0.181072462013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0701
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.1157: real time      1.1258
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5582: real time      1.5720

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.1161891E-04  (-0.3341436E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8986725 magnetization 

  free energy =  -0.181072463175E+04  energy without entropy=  -0.181072463175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8037: real time      0.8096
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.72463175 eV

  energy  without entropy=    -1810.72463175  energy(sigma->0) =    -1810.72463175
 
 d Force = 0.5773464E-01[ 0.804E-02, 0.107E+00]  d Energy = 0.5797562E-01-0.241E-03
 d Force = 0.3267452E+00[ 0.117E+00, 0.537E+00]  d Ewald  = 0.3268732E+00-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.1066


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.939260    1.065306
  FORCE total and by dimension   18.451638    2.657407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.724632  see above
  kinetic energy EKIN   =        12.546410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.178222 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2546: real time      0.2840
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135951.76 KBytes
  max/ min on nodes  :       7050.66       4293.45

    ORTHCH:  cpu time      0.2868: real time      0.2892
     LOOP+:  cpu time     11.5637: real time     11.7039


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0663
    SETDIJ:  cpu time      0.0214: real time      0.0215
     EDDAV:  cpu time      3.7026: real time      3.7344
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0758: real time      0.0765
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8693: real time      3.9028

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6813542E-01  (-0.1921258E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.8970777 magnetization 

  free energy =  -0.181079275555E+04  energy without entropy=  -0.181079275555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0687
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2907: real time      0.2929
  RMM-DIIS:  cpu time      1.4690: real time      1.4818
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9948: real time      2.0129

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1474391E-02  (-0.1537992E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.8979281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.181079422994E+04  energy without entropy=  -0.181079422994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2798: real time      0.2821
  RMM-DIIS:  cpu time      1.7761: real time      1.7918
    ORTHCH:  cpu time      0.0700: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2887: real time      2.3084

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4315242E-03  (-0.4332095E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.8983116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599  0.6599

  free energy =  -0.181079466146E+04  energy without entropy=  -0.181079466146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.1633: real time      1.1775
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6032: real time      1.6209

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.2513692E-04  (-0.3840067E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.8983116 magnetization 

  free energy =  -0.181079468660E+04  energy without entropy=  -0.181079468660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0476
    FORNL :  cpu time      0.8550: real time      0.8611
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.79468660 eV

  energy  without entropy=    -1810.79468660  energy(sigma->0) =    -1810.79468660
 
 d Force = 0.6982449E-01[ 0.186E-01, 0.121E+00]  d Energy = 0.7005485E-01-0.230E-03
 d Force = 0.4244241E+00[ 0.210E+00, 0.639E+00]  d Ewald  = 0.4245692E+00-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1136: 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     2.917477    1.053620
  FORCE total and by dimension   18.249229    2.590556
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.794687  see above
  kinetic energy EKIN   =        12.615946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.178740 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2540: real time      0.2883
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135957.26 KBytes
  max/ min on nodes  :       7050.66       4293.92

    ORTHCH:  cpu time      0.2871: real time      0.2891
     LOOP+:  cpu time     11.6656: real time     11.8050


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0665
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.6829: real time      3.7132
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8475: real time      3.8795

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7503666E-01  (-0.2742614E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8973080 magnetization 

  free energy =  -0.181086969812E+04  energy without entropy=  -0.181086969812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.3677: real time      0.3703
  RMM-DIIS:  cpu time      1.4697: real time      1.4821
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0717: real time      2.0884

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433804E-02  (-0.1518746E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8976761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.181087113192E+04  energy without entropy=  -0.181087113192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0780
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2798: real time      0.2820
  RMM-DIIS:  cpu time      1.7347: real time      1.7496
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2596: real time      2.2794

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3733642E-03  (-0.3725518E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8978261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901  0.6901

  free energy =  -0.181087150529E+04  energy without entropy=  -0.181087150529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2795: real time      0.2819
  RMM-DIIS:  cpu time      1.1829: real time      1.1936
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6343

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2178658E-04  (-0.3923545E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8978261 magnetization 

  free energy =  -0.181087152707E+04  energy without entropy=  -0.181087152707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8949: real time      0.9012
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.87152707 eV

  energy  without entropy=    -1810.87152707  energy(sigma->0) =    -1810.87152707
 
 d Force = 0.7661343E-01[ 0.239E-01, 0.129E+00]  d Energy = 0.7684048E-01-0.227E-03
 d Force = 0.5059892E+00[ 0.286E+00, 0.726E+00]  d Ewald  = 0.5061445E+00-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.1251


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.895963    1.041734
  FORCE total and by dimension   18.043361    2.530862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.871527  see above
  kinetic energy EKIN   =        12.692253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.179275 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2574: real time      0.2863
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135951.59 KBytes
  max/ min on nodes  :       7050.05       4292.93

    ORTHCH:  cpu time      0.2853: real time      0.2875
     LOOP+:  cpu time     11.6768: real time     11.8361


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.8669: real time      3.8993
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0314: real time      4.0653

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.7653138E-01  (-0.1807629E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8963587 magnetization 

  free energy =  -0.181094803667E+04  energy without entropy=  -0.181094803667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2924: real time      0.2947
  RMM-DIIS:  cpu time      1.4672: real time      1.4797
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9934: real time      2.0099

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1292463E-02  (-0.1358210E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8972282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6127

  free energy =  -0.181094932913E+04  energy without entropy=  -0.181094932913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.7441: real time      1.7593
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2609: real time      2.2801

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3722456E-03  (-0.3763310E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8976191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369  0.6369

  free energy =  -0.181094970137E+04  energy without entropy=  -0.181094970137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.1721: real time      1.1830
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6113: real time      1.6256

 eigenvalue-minimisations  :  1113
 total energy-change (2. order) :-0.1914238E-04  (-0.3364646E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8976191 magnetization 

  free energy =  -0.181094972052E+04  energy without entropy=  -0.181094972052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0751
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8042: real time      0.8099
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.94972052 eV

  energy  without entropy=    -1810.94972052  energy(sigma->0) =    -1810.94972052
 
 d Force = 0.7792936E-01[ 0.236E-01, 0.132E+00]  d Energy = 0.7819344E-01-0.264E-03
 d Force = 0.5695405E+00[ 0.344E+00, 0.795E+00]  d Ewald  = 0.5696855E+00-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: 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     2.878326    1.030717
  FORCE total and by dimension   17.852546    2.532418
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.949721  see above
  kinetic energy EKIN   =        12.769885
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.179835 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.2623: real time      0.2730
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135954.22 KBytes
  max/ min on nodes  :       7052.80       4295.23

    ORTHCH:  cpu time      0.2886: real time      0.2906
     LOOP+:  cpu time     11.6986: real time     11.8282


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0685
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8616: real time      3.8924
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0281: real time      4.0602

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7239217E-01  (-0.2302413E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.8965917 magnetization 

  free energy =  -0.181102209355E+04  energy without entropy=  -0.181102209355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2877: real time      0.2901
  RMM-DIIS:  cpu time      1.4657: real time      1.4786
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9875: real time      2.0046

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1350080E-02  (-0.1442352E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.8970419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971

  free energy =  -0.181102344363E+04  energy without entropy=  -0.181102344363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2830: real time      0.2852
  RMM-DIIS:  cpu time      1.7315: real time      1.7468
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2481: real time      2.2674

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3693347E-03  (-0.3748902E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.8971338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  0.6802  0.6802

  free energy =  -0.181102381296E+04  energy without entropy=  -0.181102381296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.1956: real time      1.2059
    ORTHCH:  cpu time      0.0917: real time      0.0922
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6572: real time      1.6712

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1231093E-04  (-0.3740466E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.8971338 magnetization 

  free energy =  -0.181102382527E+04  energy without entropy=  -0.181102382527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8275: real time      0.8336
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.02382527 eV

  energy  without entropy=    -1811.02382527  energy(sigma->0) =    -1811.02382527
 
 d Force = 0.7385518E-01[ 0.181E-01, 0.130E+00]  d Energy = 0.7410475E-01-0.250E-03
 d Force = 0.6151563E+00[ 0.384E+00, 0.846E+00]  d Ewald  = 0.6152868E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: 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     2.862867    1.021181
  FORCE total and by dimension   17.687371    2.555193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.023825  see above
  kinetic energy EKIN   =        12.843476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.180349 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2616: real time      0.2728
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135949.53 KBytes
  max/ min on nodes  :       7051.69       4294.91

    ORTHCH:  cpu time      0.2867: real time      0.2889
     LOOP+:  cpu time     11.7369: real time     11.8461


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time      3.7453: real time      3.7765
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9124: real time      3.9450

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6354165E-01  (-0.2360514E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8956088 magnetization 

  free energy =  -0.181108735461E+04  energy without entropy=  -0.181108735461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0690
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2895: real time      0.2918
  RMM-DIIS:  cpu time      1.5127: real time      1.5259
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0375: real time      2.0553

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1285426E-02  (-0.1384218E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8966903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

  free energy =  -0.181108864003E+04  energy without entropy=  -0.181108864003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.7978: real time      1.8163
    ORTHCH:  cpu time      0.0713: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3153: real time      2.3380

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3339809E-03  (-0.3389393E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8971155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  0.7607  0.7607

  free energy =  -0.181108897401E+04  energy without entropy=  -0.181108897401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0915
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      1.1645: real time      1.1748
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6292: real time      1.6432

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1276681E-04  (-0.3693458E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8971155 magnetization 

  free energy =  -0.181108898678E+04  energy without entropy=  -0.181108898678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8042: real time      0.8101
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.08898678 eV

  energy  without entropy=    -1811.08898678  energy(sigma->0) =    -1811.08898678
 
 d Force = 0.6494329E-01[ 0.793E-02, 0.122E+00]  d Energy = 0.6516151E-01-0.218E-03
 d Force = 0.6446036E+00[ 0.409E+00, 0.880E+00]  d Ewald  = 0.6447284E+00-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.849000    1.013804
  FORCE total and by dimension   17.559598    2.576020
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.088987  see above
  kinetic energy EKIN   =        12.908206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.180780 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2597: real time      0.2704
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135947.20 KBytes
  max/ min on nodes  :       7053.41       4295.81

    ORTHCH:  cpu time      0.2891: real time      0.2914
     LOOP+:  cpu time     11.6875: real time     11.8009


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.7118: real time      3.7432
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8781: real time      3.9110

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5058013E-01  (-0.1973739E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8964825 magnetization 

  free energy =  -0.181113955415E+04  energy without entropy=  -0.181113955415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3076: real time      0.3100
  RMM-DIIS:  cpu time      1.4644: real time      1.4783
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0069: real time      2.0249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1354912E-02  (-0.1458749E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8970331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6013
  0.6013

  free energy =  -0.181114090906E+04  energy without entropy=  -0.181114090906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0865
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2866: real time      0.2888
  RMM-DIIS:  cpu time      1.7916: real time      1.8073
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3167: real time      2.3519

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3953638E-03  (-0.3999014E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8971824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7093
  0.7093  0.7093

  free energy =  -0.181114130442E+04  energy without entropy=  -0.181114130442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.1794: real time      1.1900
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6212: real time      1.6352

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.1271631E-04  (-0.3909349E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8971824 magnetization 

  free energy =  -0.181114131714E+04  energy without entropy=  -0.181114131714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8035: real time      0.8095
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1811.14131714 eV

  energy  without entropy=    -1811.14131714  energy(sigma->0) =    -1811.14131714
 
 d Force = 0.5212962E-01[-0.578E-02, 0.110E+00]  d Energy = 0.5233036E-01-0.201E-03
 d Force = 0.6609322E+00[ 0.421E+00, 0.900E+00]  d Ewald  = 0.6610298E+00-0.976E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.842279    1.008844
  FORCE total and by dimension   17.473686    2.599361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.141317  see above
  kinetic energy EKIN   =        12.960184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181133 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2650: real time      0.2776
    FEWALD:  cpu time      0.0194: real time      0.0195

 real space projection operators:
  total allocation   :     135947.01 KBytes
  max/ min on nodes  :       7054.47       4296.12

    ORTHCH:  cpu time      0.3019: real time      0.3041
     LOOP+:  cpu time     11.6434: real time     11.7887


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.8091: real time      3.8415
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9731: real time      4.0070

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3481872E-01  (-0.2560786E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8963095 magnetization 

  free energy =  -0.181117612314E+04  energy without entropy=  -0.181117612314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0885
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2945: real time      0.2969
  RMM-DIIS:  cpu time      1.5374: real time      1.5499
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0866: real time      2.1032

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1492041E-02  (-0.1563646E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8972116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5875
  0.5875

  free energy =  -0.181117761518E+04  energy without entropy=  -0.181117761518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2854: real time      0.2878
  RMM-DIIS:  cpu time      1.7435: real time      1.7589
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2630: real time      2.2824

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3940601E-03  (-0.3953335E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8975979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6745
  0.6745  0.6745

  free energy =  -0.181117800924E+04  energy without entropy=  -0.181117800924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2843
  RMM-DIIS:  cpu time      1.1946: real time      1.2052
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6333: real time      1.6472

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.2314901E-04  (-0.4029460E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8975979 magnetization 

  free energy =  -0.181117803239E+04  energy without entropy=  -0.181117803239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8028: real time      0.8084
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.17803239 eV

  energy  without entropy=    -1811.17803239  energy(sigma->0) =    -1811.17803239
 
 d Force = 0.3647106E-01[-0.222E-01, 0.951E-01]  d Energy = 0.3671525E-01-0.244E-03
 d Force = 0.6679784E+00[ 0.426E+00, 0.910E+00]  d Ewald  = 0.6680551E+00-0.766E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1096


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.836971    1.006816
  FORCE total and by dimension   17.438557    2.620712
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.178032  see above
  kinetic energy EKIN   =        12.996577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181455 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3366: real time      0.3904
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135936.45 KBytes
  max/ min on nodes  :       7053.89       4295.61

    ORTHCH:  cpu time      0.3004: real time      0.3027
     LOOP+:  cpu time     11.8454: real time     12.0053


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0194
     EDDAV:  cpu time      3.7779: real time      3.8460
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9408: real time      4.0105

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1753161E-01  (-0.1982336E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8975025 magnetization 

  free energy =  -0.181119554085E+04  energy without entropy=  -0.181119554085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0205: real time      0.0206
    EDDIAG:  cpu time      0.2909: real time      0.2931
  RMM-DIIS:  cpu time      1.4586: real time      1.4712
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9848: real time      2.0014

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1361463E-02  (-0.1449123E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8978650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549

  free energy =  -0.181119690231E+04  energy without entropy=  -0.181119690231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2847: real time      0.2871
  RMM-DIIS:  cpu time      1.7301: real time      1.7455
    ORTHCH:  cpu time      0.0733: real time      0.0739
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2504: real time      2.2704

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3750484E-03  (-0.3771267E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8979589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587  0.6587

  free energy =  -0.181119727736E+04  energy without entropy=  -0.181119727736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0657
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.1669: real time      1.1777
    ORTHCH:  cpu time      0.0695: real time      0.0701
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6050: real time      1.6194

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.1922917E-04  (-0.3689874E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8979589 magnetization 

  free energy =  -0.181119729659E+04  energy without entropy=  -0.181119729659E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1137: real time      0.1143
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      0.8109: real time      0.8171
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.19729659 eV

  energy  without entropy=    -1811.19729659  energy(sigma->0) =    -1811.19729659
 
 d Force = 0.1903567E-01[-0.400E-01, 0.781E-01]  d Energy = 0.1926420E-01-0.229E-03
 d Force = 0.6702682E+00[ 0.427E+00, 0.913E+00]  d Ewald  = 0.6703190E+00-0.508E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0944


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.916756    1.007807
  FORCE total and by dimension   17.455724    2.640491
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.197297  see above
  kinetic energy EKIN   =        13.015611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181686 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2551: real time      0.3053
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135938.62 KBytes
  max/ min on nodes  :       7055.27       4296.56

    ORTHCH:  cpu time      0.2853: real time      0.2876
     LOOP+:  cpu time     11.6152: real time     11.8105


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0207: real time      0.0207
     EDDAV:  cpu time      3.7718: real time      3.8034
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9363: real time      3.9694

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7045036E-03  (-0.2022789E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.8977546 magnetization 

  free energy =  -0.181119657286E+04  energy without entropy=  -0.181119657286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0684
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2888: real time      0.2912
  RMM-DIIS:  cpu time      1.4702: real time      1.4827
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9955: real time      2.0119

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1546837E-02  (-0.1623407E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.8984893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.6474

  free energy =  -0.181119811969E+04  energy without entropy=  -0.181119811969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2817: real time      0.2838
  RMM-DIIS:  cpu time      1.7362: real time      1.7514
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2521: real time      2.2712

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4286457E-03  (-0.4307797E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.8987136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.6290  0.6290

  free energy =  -0.181119854834E+04  energy without entropy=  -0.181119854834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.2048: real time      1.2154
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6461: real time      1.6602

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2595581E-04  (-0.3993973E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.8987136 magnetization 

  free energy =  -0.181119857429E+04  energy without entropy=  -0.181119857429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8536: real time      0.8595
    FORCOR:  cpu time      0.1249: real time      0.1256
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1811.19857429 eV

  energy  without entropy=    -1811.19857429  energy(sigma->0) =    -1811.19857429
 
 d Force = 0.1078138E-02[-0.581E-01, 0.602E-01]  d Energy = 0.1277705E-02-0.200E-03
 d Force = 0.6722773E+00[ 0.429E+00, 0.915E+00]  d Ewald  = 0.6723018E+00-0.245E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.136664    1.011750
  FORCE total and by dimension   17.524020    2.660342
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.198574  see above
  kinetic energy EKIN   =        13.016766
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181809 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   332.131
 mean temperature <T/S>/<1/S>  :   332.131

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3136: real time      0.3563
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135935.88 KBytes
  max/ min on nodes  :       7056.17       4296.83

    ORTHCH:  cpu time      0.2855: real time      0.2875
     LOOP+:  cpu time     11.7244: real time     11.8701


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.7794: real time      3.8113
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.9449: real time      3.9784

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1766284E-01  (-0.2325228E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8994810 magnetization 

  free energy =  -0.181118088550E+04  energy without entropy=  -0.181118088550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2907: real time      0.2931
  RMM-DIIS:  cpu time      1.5118: real time      1.5243
    ORTHCH:  cpu time      0.0978: real time      0.0984
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0644: real time      2.0812

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1462545E-02  (-0.1554560E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8996197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.181118234804E+04  energy without entropy=  -0.181118234804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0684
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.7407: real time      1.7598
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2587: real time      2.2824

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3838380E-03  (-0.3872326E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8996222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  0.6501  0.6501

  free energy =  -0.181118273188E+04  energy without entropy=  -0.181118273188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.1928: real time      1.2033
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6312: real time      1.6453

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.1815968E-04  (-0.3945159E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.8996222 magnetization 

  free energy =  -0.181118275004E+04  energy without entropy=  -0.181118275004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0756
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8053: real time      0.8113
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0613: real time      0.0615
    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  =     -1811.18275004 eV

  energy  without entropy=    -1811.18275004  energy(sigma->0) =    -1811.18275004
 
 d Force =-0.1602269E-01[-0.748E-01, 0.428E-01]  d Energy =-0.1582425E-01-0.198E-03
 d Force = 0.6782994E+00[ 0.437E+00, 0.920E+00]  d Ewald  = 0.6783003E+00-0.889E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0945: 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     3.356349    1.018258
  FORCE total and by dimension   17.636743    2.833284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.182750  see above
  kinetic energy EKIN   =        13.000889
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181861 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.2570: real time      0.2905
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135938.80 KBytes
  max/ min on nodes  :       7054.68       4296.57

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     11.7128: real time     11.8497


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6749: real time      3.7057
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.8385: real time      3.8707

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3269926E-01  (-0.2162147E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9000530 magnetization 

  free energy =  -0.181115003262E+04  energy without entropy=  -0.181115003262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0985
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2907: real time      0.2929
  RMM-DIIS:  cpu time      1.5211: real time      1.5343
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0759: real time      2.0931

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1489757E-02  (-0.1600657E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9006569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.6022

  free energy =  -0.181115152238E+04  energy without entropy=  -0.181115152238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.7253: real time      1.7407
    ORTHCH:  cpu time      0.0890: real time      0.0895
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2662: real time      2.2856

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3866750E-03  (-0.3898857E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9009082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7179
  0.7179  0.7179

  free energy =  -0.181115190905E+04  energy without entropy=  -0.181115190905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0973: real time      0.0992
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3199: real time      0.3223
  RMM-DIIS:  cpu time      1.1919: real time      1.2025
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7004: real time      1.7161

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.1510126E-04  (-0.4144206E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9009082 magnetization 

  free energy =  -0.181115192415E+04  energy without entropy=  -0.181115192415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8022: real time      0.8080
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1811.15192415 eV

  energy  without entropy=    -1811.15192415  energy(sigma->0) =    -1811.15192415
 
 d Force =-0.3102568E-01[-0.892E-01, 0.272E-01]  d Energy =-0.3082589E-01-0.200E-03
 d Force = 0.6917387E+00[ 0.453E+00, 0.931E+00]  d Ewald  = 0.6917225E+00 0.162E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.565016    1.026967
  FORCE total and by dimension   17.787598    3.097953
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.151924  see above
  kinetic energy EKIN   =        12.970066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181858 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2599: real time      0.2698
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135933.13 KBytes
  max/ min on nodes  :       7054.52       4298.12

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     11.6709: real time     11.7803


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0663
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7950: real time      3.8277
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9595: real time      3.9937

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4459634E-01  (-0.1951153E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9021443 magnetization 

  free energy =  -0.181110731271E+04  energy without entropy=  -0.181110731271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2887: real time      0.2910
  RMM-DIIS:  cpu time      1.4637: real time      1.4761
    ORTHCH:  cpu time      0.1446: real time      0.1452
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0625: real time      2.0790

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1442339E-02  (-0.1578855E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9021896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  0.5913

  free energy =  -0.181110875505E+04  energy without entropy=  -0.181110875505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1204: real time      0.1212
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2872: real time      0.2894
  RMM-DIIS:  cpu time      1.7496: real time      1.7645
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3249: real time      2.3439

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3821653E-03  (-0.3888611E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9022369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  0.7659  0.7659

  free energy =  -0.181110913722E+04  energy without entropy=  -0.181110913722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.2115: real time      1.2221
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6529: real time      1.6671

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.7575160E-05  (-0.4414140E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9022369 magnetization 

  free energy =  -0.181110914479E+04  energy without entropy=  -0.181110914479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8061: real time      0.8121
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0612: real time      0.0614
    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  =     -1811.10914479 eV

  energy  without entropy=    -1811.10914479  energy(sigma->0) =    -1811.10914479
 
 d Force =-0.4299500E-01[-0.100E+00, 0.144E-01]  d Energy =-0.4277936E-01-0.216E-03
 d Force = 0.7149533E+00[ 0.479E+00, 0.951E+00]  d Ewald  = 0.7149181E+00 0.352E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.751254    1.036817
  FORCE total and by dimension   17.958193    3.330764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.109145  see above
  kinetic energy EKIN   =        12.927306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181838 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2601: real time      0.3297
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135927.25 KBytes
  max/ min on nodes  :       7054.61       4299.62

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.7945: real time     11.9630


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0962: real time      0.0973
    SETDIJ:  cpu time      0.0301: real time      0.0303
     EDDAV:  cpu time      3.8348: real time      3.8682
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0379: real time      4.0730

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5334121E-01  (-0.2051734E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9029990 magnetization 

  free energy =  -0.181105579600E+04  energy without entropy=  -0.181105579600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2883: real time      0.2907
  RMM-DIIS:  cpu time      1.4594: real time      1.4720
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9829: real time      1.9995

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1626212E-02  (-0.1736906E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9034097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5920
  0.5920

  free energy =  -0.181105742222E+04  energy without entropy=  -0.181105742222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2806: real time      0.2829
  RMM-DIIS:  cpu time      1.7348: real time      1.7511
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2489: real time      2.2694

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4813114E-03  (-0.4843343E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9035961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  0.7549  0.7549

  free energy =  -0.181105790353E+04  energy without entropy=  -0.181105790353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2830: real time      0.2852
  RMM-DIIS:  cpu time      1.2156: real time      1.2266
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6559: real time      1.6703

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2030437E-04  (-0.4766042E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9035961 magnetization 

  free energy =  -0.181105792383E+04  energy without entropy=  -0.181105792383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8485: real time      0.8550
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1811.05792383 eV

  energy  without entropy=    -1811.05792383  energy(sigma->0) =    -1811.05792383
 
 d Force =-0.5145005E-01[-0.108E+00, 0.513E-02]  d Energy =-0.5122096E-01-0.229E-03
 d Force = 0.7487855E+00[ 0.516E+00, 0.981E+00]  d Ewald  = 0.7487514E+00 0.341E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.901950    1.047309
  FORCE total and by dimension   18.139920    3.519450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.057924  see above
  kinetic energy EKIN   =        12.876101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181823 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2604: real time      0.3429
    FEWALD:  cpu time      0.0101: real time      0.0103

 real space projection operators:
  total allocation   :     135931.88 KBytes
  max/ min on nodes  :       7055.17       4298.41

    ORTHCH:  cpu time      0.2878: real time      0.2900
     LOOP+:  cpu time     11.7622: real time     11.9838


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.7214: real time      3.7515
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8852: real time      3.9168

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5800824E-01  (-0.2934401E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9048959 magnetization 

  free energy =  -0.181099989529E+04  energy without entropy=  -0.181099989529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2902: real time      0.2925
  RMM-DIIS:  cpu time      1.4719: real time      1.4846
    ORTHCH:  cpu time      0.0690: real time      0.0695
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9960: real time      2.0128

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1582001E-02  (-0.1673951E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9050244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.6384

  free energy =  -0.181100147729E+04  energy without entropy=  -0.181100147729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2814: real time      0.2836
  RMM-DIIS:  cpu time      1.7428: real time      1.7578
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2585: real time      2.2774

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4253158E-03  (-0.4243982E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9050522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183  0.7183

  free energy =  -0.181100190260E+04  energy without entropy=  -0.181100190260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0660
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2814: real time      0.2836
  RMM-DIIS:  cpu time      1.2164: real time      1.2271
    ORTHCH:  cpu time      0.0723: real time      0.0727
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6557: real time      1.6699

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2124493E-04  (-0.4415945E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9050522 magnetization 

  free energy =  -0.181100192385E+04  energy without entropy=  -0.181100192385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8035: real time      0.8094
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.00192385 eV

  energy  without entropy=    -1811.00192385  energy(sigma->0) =    -1811.00192385
 
 d Force =-0.5619772E-01[-0.112E+00,-0.540E-03]  d Energy =-0.5599998E-01-0.198E-03
 d Force = 0.7924116E+00[ 0.563E+00, 0.102E+01]  d Ewald  = 0.7923818E+00 0.298E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1016


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.006543    1.056903
  FORCE total and by dimension   18.306094    3.654559
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.001924  see above
  kinetic energy EKIN   =        12.820118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181806 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2743: real time      0.3091
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135940.92 KBytes
  max/ min on nodes  :       7056.33       4298.73

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.6094: real time     11.7735


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.8136: real time      3.8447
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9786: real time      4.0113

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5915675E-01  (-0.2022478E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9062891 magnetization 

  free energy =  -0.181094274585E+04  energy without entropy=  -0.181094274585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2949: real time      0.2972
  RMM-DIIS:  cpu time      1.4650: real time      1.4774
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9931: real time      2.0095

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1390869E-02  (-0.1453640E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9064817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  0.6897

  free energy =  -0.181094413672E+04  energy without entropy=  -0.181094413672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3952: real time      0.3978
  RMM-DIIS:  cpu time      2.1764: real time      2.1929
    ORTHCH:  cpu time      0.3456: real time      0.3479
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0817: real time      0.0822
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0873: real time      3.1101

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3890909E-03  (-0.3867834E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9064366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672  0.6672

  free energy =  -0.181094452581E+04  energy without entropy=  -0.181094452581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0981
    SETDIJ:  cpu time      0.0207: real time      0.0208
    EDDIAG:  cpu time      0.2946: real time      0.2968
  RMM-DIIS:  cpu time      1.1817: real time      1.1915
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6392: real time      1.6792

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.2656025E-04  (-0.3773169E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9064366 magnetization 

  free energy =  -0.181094455237E+04  energy without entropy=  -0.181094455237E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8031: real time      0.8087
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.94455237 eV

  energy  without entropy=    -1810.94455237  energy(sigma->0) =    -1810.94455237
 
 d Force =-0.5755739E-01[-0.112E+00,-0.264E-02]  d Energy =-0.5737148E-01-0.186E-03
 d Force = 0.8431406E+00[ 0.616E+00, 0.107E+01]  d Ewald  = 0.8431132E+00 0.274E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.056757    1.065083
  FORCE total and by dimension   18.447787    3.727862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.944552  see above
  kinetic energy EKIN   =        12.762725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181827 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.2601: real time      0.2690
    FEWALD:  cpu time      0.0107: real time      0.0109

 real space projection operators:
  total allocation   :     135934.22 KBytes
  max/ min on nodes  :       7054.79       4300.98

    ORTHCH:  cpu time      0.2883: real time      0.2904
     LOOP+:  cpu time     12.5169: real time     12.6530


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8181: real time      3.8500
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9811: real time      4.0145

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.5787249E-01  (-0.1830490E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9078956 magnetization 

  free energy =  -0.181088665332E+04  energy without entropy=  -0.181088665332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0888
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3588: real time      0.3642
  RMM-DIIS:  cpu time      1.4674: real time      1.4797
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0823: real time      2.1019

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1306005E-02  (-0.1378019E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9079867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969

  free energy =  -0.181088795933E+04  energy without entropy=  -0.181088795933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2851: real time      0.2874
  RMM-DIIS:  cpu time      1.7905: real time      1.8075
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3092: real time      2.3304

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3660457E-03  (-0.3672388E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9080150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123  0.6123

  free energy =  -0.181088832537E+04  energy without entropy=  -0.181088832537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0973
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.3157: real time      0.3182
  RMM-DIIS:  cpu time      1.1450: real time      1.1564
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6273: real time      1.6643

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.2159509E-04  (-0.3432307E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9080150 magnetization 

  free energy =  -0.181088834697E+04  energy without entropy=  -0.181088834697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0476
    FORNL :  cpu time      0.8045: real time      0.8105
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0605: real time      0.0609
    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  =     -1810.88834697 eV

  energy  without entropy=    -1810.88834697  energy(sigma->0) =    -1810.88834697
 
 d Force =-0.5645683E-01[-0.111E+00,-0.194E-02]  d Energy =-0.5620541E-01-0.251E-03
 d Force = 0.8970838E+00[ 0.671E+00, 0.112E+01]  d Ewald  = 0.8970819E+00 0.198E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.048472    1.071313
  FORCE total and by dimension   18.555680    3.736024
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.888347  see above
  kinetic energy EKIN   =        12.706364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.181983 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2548: real time      0.2680
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135937.77 KBytes
  max/ min on nodes  :       7052.06       4302.48

    ORTHCH:  cpu time      0.3046: real time      0.3068
     LOOP+:  cpu time     11.8017: real time     11.9412


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0888
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8411: real time      3.8760
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0275: real time      4.0639

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5577802E-01  (-0.1730947E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9095285 magnetization 

  free energy =  -0.181083254736E+04  energy without entropy=  -0.181083254736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2913: real time      0.2939
  RMM-DIIS:  cpu time      1.4984: real time      1.5112
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0257: real time      2.0428

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1414312E-02  (-0.1481983E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9094954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.181083396167E+04  energy without entropy=  -0.181083396167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0909
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2830: real time      0.2855
  RMM-DIIS:  cpu time      1.7480: real time      1.7634
    ORTHCH:  cpu time      0.0702: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2873: real time      2.3072

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4070494E-03  (-0.4112618E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9093692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.6336  0.6336

  free energy =  -0.181083436872E+04  energy without entropy=  -0.181083436872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2866: real time      0.2892
  RMM-DIIS:  cpu time      1.1460: real time      1.1566
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5890: real time      1.6035

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.2232384E-04  (-0.3591498E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9093692 magnetization 

  free energy =  -0.181083439104E+04  energy without entropy=  -0.181083439104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0771: real time      0.0776
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8033: real time      0.8095
    FORCOR:  cpu time      0.1259: real time      0.1266
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.83439104 eV

  energy  without entropy=    -1810.83439104  energy(sigma->0) =    -1810.83439104
 
 d Force =-0.5414488E-01[-0.109E+00, 0.321E-03]  d Energy =-0.5395593E-01-0.189E-03
 d Force = 0.9492177E+00[ 0.723E+00, 0.118E+01]  d Ewald  = 0.9492415E+00-0.238E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0997


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.979817    1.075329
  FORCE total and by dimension   18.625248    3.677156
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.834391  see above
  kinetic energy EKIN   =        12.652238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.182154 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2586: real time      0.2863
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135933.13 KBytes
  max/ min on nodes  :       7048.97       4305.21

    ORTHCH:  cpu time      0.3432: real time      0.3456
     LOOP+:  cpu time     11.7810: real time     11.9182


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0326: real time      0.0328
     EDDAV:  cpu time      3.8806: real time      3.9210
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.0575: real time      4.0994

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5370815E-01  (-0.2337237E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9103128 magnetization 

  free energy =  -0.181078066057E+04  energy without entropy=  -0.181078066057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4790: real time      1.4918
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0030: real time      2.0199

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1537614E-02  (-0.1649315E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9107518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.6177

  free energy =  -0.181078219818E+04  energy without entropy=  -0.181078219818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.7388: real time      1.7542
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2563: real time      2.2758

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4425222E-03  (-0.4504989E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9109447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  0.6914  0.6914

  free energy =  -0.181078264071E+04  energy without entropy=  -0.181078264071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2844: real time      0.2872
  RMM-DIIS:  cpu time      1.1833: real time      1.1940
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6390

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1486050E-04  (-0.4186467E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9109447 magnetization 

  free energy =  -0.181078265557E+04  energy without entropy=  -0.181078265557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8451: real time      0.8569
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.78265557 eV

  energy  without entropy=    -1810.78265557  energy(sigma->0) =    -1810.78265557
 
 d Force =-0.5198894E-01[-0.107E+00, 0.283E-02]  d Energy =-0.5173547E-01-0.253E-03
 d Force = 0.9942320E+00[ 0.767E+00, 0.122E+01]  d Ewald  = 0.9942702E+00-0.381E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     3.852115    1.077153
  FORCE total and by dimension   18.656843    3.553856
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.782656  see above
  kinetic energy EKIN   =        12.600195
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.182460 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2572: real time      0.2936
    FEWALD:  cpu time      0.0103: real time      0.0105

 real space projection operators:
  total allocation   :     135928.24 KBytes
  max/ min on nodes  :       7049.45       4307.80

    ORTHCH:  cpu time      0.2870: real time      0.2892
     LOOP+:  cpu time     11.7719: real time     11.9219


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7642: real time      3.7954
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9276: real time      3.9604

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5280474E-01  (-0.3081560E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9118660 magnetization 

  free energy =  -0.181072983596E+04  energy without entropy=  -0.181072983596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2932: real time      0.2956
  RMM-DIIS:  cpu time      1.4607: real time      1.4735
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9876: real time      2.0046

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1443372E-02  (-0.1569718E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9121312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  0.6311

  free energy =  -0.181073127934E+04  energy without entropy=  -0.181073127934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.7279: real time      1.7431
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2447: real time      2.2640

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3984593E-03  (-0.4018412E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9121215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  0.7791  0.7791

  free energy =  -0.181073167780E+04  energy without entropy=  -0.181073167780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2828: real time      0.2860
  RMM-DIIS:  cpu time      1.2135: real time      1.2245
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6538: real time      1.6693

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1590134E-04  (-0.4354001E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9121215 magnetization 

  free energy =  -0.181073169370E+04  energy without entropy=  -0.181073169370E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8033: real time      0.8092
    FORCOR:  cpu time      0.1364: real time      0.1372
    FORHAR:  cpu time      0.0775: real time      0.0778
    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  =     -1810.73169370 eV

  energy  without entropy=    -1810.73169370  energy(sigma->0) =    -1810.73169370
 
 d Force =-0.5120292E-01[-0.107E+00, 0.421E-02]  d Energy =-0.5096187E-01-0.241E-03
 d Force = 0.1027239E+01[ 0.798E+00, 0.126E+01]  d Ewald  = 0.1027300E+01-0.607E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.671406    1.077682
  FORCE total and by dimension   18.666004    3.372467
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.731694  see above
  kinetic energy EKIN   =        12.548894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.182799 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   330.836
 mean temperature <T/S>/<1/S>  :   330.836

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2662: real time      0.3119
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135929.80 KBytes
  max/ min on nodes  :       7047.34       4305.78

    ORTHCH:  cpu time      0.2869: real time      0.2890
     LOOP+:  cpu time     11.6399: real time     11.7859


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0942
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.6496: real time      3.6799
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8409: real time      3.8728

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5399450E-01  (-0.1882477E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9128709 magnetization 

  free energy =  -0.181067768330E+04  energy without entropy=  -0.181067768330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2888: real time      0.2911
  RMM-DIIS:  cpu time      1.4630: real time      1.4757
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9861: real time      2.0029

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1312315E-02  (-0.1436339E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9135269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524

  free energy =  -0.181067899561E+04  energy without entropy=  -0.181067899561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3954: real time      0.3981
  RMM-DIIS:  cpu time      1.7634: real time      1.7792
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3923: real time      2.4125

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3795776E-03  (-0.3815010E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9139105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112  0.7112

  free energy =  -0.181067937519E+04  energy without entropy=  -0.181067937519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3228: real time      0.3262
  RMM-DIIS:  cpu time      1.2140: real time      1.2248
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6938: real time      1.7093

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.1172753E-04  (-0.3708874E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9139105 magnetization 

  free energy =  -0.181067938692E+04  energy without entropy=  -0.181067938692E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0539: real time      0.0542
    FORNL :  cpu time      0.8046: real time      0.8105
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.67938692 eV

  energy  without entropy=    -1810.67938692  energy(sigma->0) =    -1810.67938692
 
 d Force =-0.5251761E-01[-0.109E+00, 0.362E-02]  d Energy =-0.5230678E-01-0.211E-03
 d Force = 0.1044638E+01[ 0.812E+00, 0.128E+01]  d Ewald  = 0.1044699E+01-0.616E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.446377    1.077291
  FORCE total and by dimension   18.659220    3.141818
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.679387  see above
  kinetic energy EKIN   =        12.496256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.183131 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2639: real time      0.2745
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135930.45 KBytes
  max/ min on nodes  :       7047.52       4306.23

    ORTHCH:  cpu time      0.2845: real time      0.2868
     LOOP+:  cpu time     11.7257: real time     11.8364


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.6484: real time      3.6792
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8124: real time      3.8448

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5765575E-01  (-0.1990740E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9151050 magnetization 

  free energy =  -0.181062171945E+04  energy without entropy=  -0.181062171945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0951
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2889: real time      0.2911
  RMM-DIIS:  cpu time      1.5303: real time      1.5430
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0816: real time      2.0985

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1286741E-02  (-0.1392394E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9152094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514

  free energy =  -0.181062300619E+04  energy without entropy=  -0.181062300619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2846: real time      0.2869
  RMM-DIIS:  cpu time      1.7322: real time      1.7471
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2511: real time      2.2702

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3534720E-03  (-0.3579553E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9151618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  0.7316  0.7316

  free energy =  -0.181062335966E+04  energy without entropy=  -0.181062335966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.1656: real time      1.1762
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6050: real time      1.6192

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.1340797E-04  (-0.3650879E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9151618 magnetization 

  free energy =  -0.181062337307E+04  energy without entropy=  -0.181062337307E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0757
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8028: real time      0.8082
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.62337307 eV

  energy  without entropy=    -1810.62337307  energy(sigma->0) =    -1810.62337307
 
 d Force =-0.5623723E-01[-0.113E+00, 0.614E-03]  d Energy =-0.5601385E-01-0.223E-03
 d Force = 0.1044283E+01[ 0.809E+00, 0.128E+01]  d Ewald  = 0.1044340E+01-0.560E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.186719    1.077283
  FORCE total and by dimension   18.659091    2.873191
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.623373  see above
  kinetic energy EKIN   =        12.439916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.183457 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2610: real time      0.2703
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135933.47 KBytes
  max/ min on nodes  :       7045.44       4306.83

    ORTHCH:  cpu time      0.2884: real time      0.2906
     LOOP+:  cpu time     11.5549: real time     11.6616


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time      3.8835: real time      3.9154
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.0498: real time      4.0831

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.6346572E-01  (-0.1844634E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9163014 magnetization 

  free energy =  -0.181055989394E+04  energy without entropy=  -0.181055989394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2938: real time      0.2962
  RMM-DIIS:  cpu time      1.4728: real time      1.4853
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0012: real time      2.0178

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1299826E-02  (-0.1410525E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9166303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  0.7357

  free energy =  -0.181056119376E+04  energy without entropy=  -0.181056119376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2800: real time      0.2823
  RMM-DIIS:  cpu time      1.8269: real time      1.8421
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0758
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3417: real time      2.3611

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3776114E-03  (-0.3804903E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9169178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  0.7151  0.7151

  free energy =  -0.181056157137E+04  energy without entropy=  -0.181056157137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1127
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.1633: real time      1.1734
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6478: real time      1.6614

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.1575915E-04  (-0.3619886E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9169178 magnetization 

  free energy =  -0.181056158713E+04  energy without entropy=  -0.181056158713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8003: real time      0.8061
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.56158713 eV

  energy  without entropy=    -1810.56158713  energy(sigma->0) =    -1810.56158713
 
 d Force =-0.6203448E-01[-0.119E+00,-0.465E-02]  d Energy =-0.6178593E-01-0.249E-03
 d Force = 0.1025938E+01[ 0.787E+00, 0.126E+01]  d Ewald  = 0.1025984E+01-0.461E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.1128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.901675    1.077932
  FORCE total and by dimension   18.670333    2.691117
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.561587  see above
  kinetic energy EKIN   =        12.377814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.183773 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.2563: real time      0.2875
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135944.53 KBytes
  max/ min on nodes  :       7043.14       4308.80

    ORTHCH:  cpu time      0.2856: real time      0.2878
     LOOP+:  cpu time     11.8227: real time     11.9723


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time      3.8912: real time      3.9231
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.0548: real time      4.0882

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7066950E-01  (-0.2432728E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9180384 magnetization 

  free energy =  -0.181049090187E+04  energy without entropy=  -0.181049090187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2933: real time      0.2958
  RMM-DIIS:  cpu time      1.4632: real time      1.4759
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9903: real time      2.0071

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1416671E-02  (-0.1484985E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9182208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6740
  0.6740

  free energy =  -0.181049231854E+04  energy without entropy=  -0.181049231854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.7349: real time      1.7498
    ORTHCH:  cpu time      0.0709: real time      0.0718
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2522: real time      2.2716

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3649311E-03  (-0.3708693E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9182935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468  0.6468

  free energy =  -0.181049268347E+04  energy without entropy=  -0.181049268347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.1817: real time      1.1921
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6199: real time      1.6337

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.2198080E-04  (-0.3809977E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9182935 magnetization 

  free energy =  -0.181049270545E+04  energy without entropy=  -0.181049270545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8038: real time      0.8094
    FORCOR:  cpu time      0.1251: real time      0.1256
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.49270545 eV

  energy  without entropy=    -1810.49270545  energy(sigma->0) =    -1810.49270545
 
 d Force =-0.6905815E-01[-0.127E+00,-0.115E-01]  d Energy =-0.6888168E-01-0.176E-03
 d Force = 0.9908046E+00[ 0.749E+00, 0.123E+01]  d Ewald  = 0.9908223E+00-0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1064: real time      0.1070


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.736797    1.080148
  FORCE total and by dimension   18.708720    2.667724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.492705  see above
  kinetic energy EKIN   =        12.308751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.183954 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2772: real time      0.3400
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135948.00 KBytes
  max/ min on nodes  :       7041.29       4308.41

    ORTHCH:  cpu time      0.2868: real time      0.2890
     LOOP+:  cpu time     11.7417: real time     11.9024


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time      3.6588: real time      3.6888
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0788: real time      0.0792
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8287: real time      3.8601

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7814134E-01  (-0.2302344E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9197213 magnetization 

  free energy =  -0.181041454213E+04  energy without entropy=  -0.181041454213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0707
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2898: real time      0.2920
  RMM-DIIS:  cpu time      1.4787: real time      1.4918
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0737: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0022: real time      2.0227

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1678190E-02  (-0.1740047E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9201533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5779
  0.5779

  free energy =  -0.181041622032E+04  energy without entropy=  -0.181041622032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.7382: real time      1.7532
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2545: real time      2.2736

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4691896E-03  (-0.4764320E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9203388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5768
  0.5768  0.5768

  free energy =  -0.181041668951E+04  energy without entropy=  -0.181041668951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.1872: real time      1.1975
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6251: real time      1.6391

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.2419508E-04  (-0.4216446E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9203388 magnetization 

  free energy =  -0.181041671371E+04  energy without entropy=  -0.181041671371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8041: real time      0.8099
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.41671371 eV

  energy  without entropy=    -1810.41671371  energy(sigma->0) =    -1810.41671371
 
 d Force =-0.7619711E-01[-0.134E+00,-0.187E-01]  d Energy =-0.7599175E-01-0.205E-03
 d Force = 0.9415046E+00[ 0.698E+00, 0.118E+01]  d Ewald  = 0.9414973E+00 0.726E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.708076    1.083874
  FORCE total and by dimension   18.773252    2.639176
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.416714  see above
  kinetic energy EKIN   =        12.232615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.184099 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2511: real time      0.2942
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135946.67 KBytes
  max/ min on nodes  :       7041.94       4310.38

    ORTHCH:  cpu time      0.2858: real time      0.2880
     LOOP+:  cpu time     11.4931: real time     11.6355


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7954: real time      3.8273
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0764: real time      0.0769
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9630: real time      3.9965

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8412890E-01  (-0.2881487E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9223509 magnetization 

  free energy =  -0.181033256062E+04  energy without entropy=  -0.181033256062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2895: real time      0.2918
  RMM-DIIS:  cpu time      1.4612: real time      1.4745
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9855: real time      2.0028

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1639198E-02  (-0.1763474E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9221615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5861
  0.5861

  free energy =  -0.181033419981E+04  energy without entropy=  -0.181033419981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.7753: real time      1.7908
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0755
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2911: real time      2.3109

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4370801E-03  (-0.4465580E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9219926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140  0.7140

  free energy =  -0.181033463689E+04  energy without entropy=  -0.181033463689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2841: real time      0.2865
  RMM-DIIS:  cpu time      1.2577: real time      1.2753
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6985: real time      1.7199

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.9098265E-05  (-0.4701109E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9219926 magnetization 

  free energy =  -0.181033464599E+04  energy without entropy=  -0.181033464599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8020: real time      0.8079
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.33464599 eV

  energy  without entropy=    -1810.33464599  energy(sigma->0) =    -1810.33464599
 
 d Force =-0.8225630E-01[-0.139E+00,-0.253E-01]  d Energy =-0.8206771E-01-0.189E-03
 d Force = 0.8812624E+00[ 0.637E+00, 0.113E+01]  d Ewald  = 0.8812279E+00 0.344E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.676442    1.089098
  FORCE total and by dimension   18.863732    2.606908
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.334646  see above
  kinetic energy EKIN   =        12.150485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.184161 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.5867: real time      0.6240
    FEWALD:  cpu time      0.0099: real time      0.0101

 real space projection operators:
  total allocation   :     135948.16 KBytes
  max/ min on nodes  :       7042.54       4311.87

    ORTHCH:  cpu time      0.2870: real time      0.2892
     LOOP+:  cpu time     12.0522: real time     12.1975


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6931: real time      3.7252
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0795: real time      0.0800
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8634: real time      3.8970

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8763817E-01  (-0.1512297E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9237287 magnetization 

  free energy =  -0.181024699872E+04  energy without entropy=  -0.181024699872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2893: real time      0.2917
  RMM-DIIS:  cpu time      1.5086: real time      1.5245
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0312: real time      2.0513

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1331587E-02  (-0.1516965E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9240116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

  free energy =  -0.181024833031E+04  energy without entropy=  -0.181024833031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.0954
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.7313: real time      1.7497
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2747: real time      2.2974

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4127426E-03  (-0.4270051E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9242293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8471
  0.8471  0.8471

  free energy =  -0.181024874305E+04  energy without entropy=  -0.181024874305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0708
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2811: real time      0.2839
  RMM-DIIS:  cpu time      1.2792: real time      1.2900
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7218: real time      1.7365

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1144064E-05  (-0.4549782E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9242293 magnetization 

  free energy =  -0.181024874420E+04  energy without entropy=  -0.181024874420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8030: real time      0.8089
    FORCOR:  cpu time      0.1248: real time      0.1254
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.24874420 eV

  energy  without entropy=    -1810.24874420  energy(sigma->0) =    -1810.24874420
 
 d Force =-0.8601258E-01[-0.142E+00,-0.298E-01]  d Energy =-0.8590180E-01-0.111E-03
 d Force = 0.8134369E+00[ 0.568E+00, 0.106E+01]  d Ewald  = 0.8133728E+00 0.642E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.767678    1.095194
  FORCE total and by dimension   18.969315    2.691157
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.248744  see above
  kinetic energy EKIN   =        12.064641
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.184103 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2514: real time      0.2958
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135943.08 KBytes
  max/ min on nodes  :       7040.73       4311.51

    ORTHCH:  cpu time      0.2864: real time      0.2887
     LOOP+:  cpu time     11.6726: real time     11.8256


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0687
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7874: real time      3.8207
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9523: real time      3.9869

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8826173E-01  (-0.2554277E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9262617 magnetization 

  free energy =  -0.181016048132E+04  energy without entropy=  -0.181016048132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2908: real time      0.2931
  RMM-DIIS:  cpu time      1.4613: real time      1.4813
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9861: real time      2.0102

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1382962E-02  (-0.1541236E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9259849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  0.7772

  free energy =  -0.181016186429E+04  energy without entropy=  -0.181016186429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.7452: real time      1.7610
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2595: real time      2.2794

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3796355E-03  (-0.3821530E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9259278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  0.7766  0.7766

  free energy =  -0.181016224392E+04  energy without entropy=  -0.181016224392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2925: real time      0.2956
  RMM-DIIS:  cpu time      1.1944: real time      1.2056
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6438: real time      1.6604

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1498776E-04  (-0.4202197E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9259278 magnetization 

  free energy =  -0.181016225891E+04  energy without entropy=  -0.181016225891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8024: real time      0.8091
    FORCOR:  cpu time      0.1258: real time      0.1265
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.16225891 eV

  energy  without entropy=    -1810.16225891  energy(sigma->0) =    -1810.16225891
 
 d Force =-0.8660029E-01[-0.142E+00,-0.315E-01]  d Energy =-0.8648529E-01-0.115E-03
 d Force = 0.7407509E+00[ 0.495E+00, 0.986E+00]  d Ewald  = 0.7406684E+00 0.825E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.944858    1.101591
  FORCE total and by dimension   19.080109    2.924934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.162259  see above
  kinetic energy EKIN   =        11.978233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.184026 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2565: real time      0.2970
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135944.60 KBytes
  max/ min on nodes  :       7039.30       4313.48

    ORTHCH:  cpu time      0.2893: real time      0.2916
     LOOP+:  cpu time     11.6536: real time     11.8078


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.8762: real time      3.9130
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1022: real time      0.1031
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0676: real time      4.1061

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8490034E-01  (-0.1313760E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9283538 magnetization 

  free energy =  -0.181007734358E+04  energy without entropy=  -0.181007734358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.3567: real time      0.3667
  RMM-DIIS:  cpu time      1.4630: real time      1.4755
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0550: real time      2.0792

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1080919E-02  (-0.1132996E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9281102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  0.7677

  free energy =  -0.181007842450E+04  energy without entropy=  -0.181007842450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.7370: real time      1.7529
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2518: real time      2.2717

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3159044E-03  (-0.3288896E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9280003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  0.7900  0.7900

  free energy =  -0.181007874041E+04  energy without entropy=  -0.181007874041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2818: real time      0.2848
  RMM-DIIS:  cpu time      1.0881: real time      1.0979
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5273: real time      1.5414

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1521033E-04  (-0.2950472E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -31.9280003 magnetization 

  free energy =  -0.181007875562E+04  energy without entropy=  -0.181007875562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0758
    FORLOC:  cpu time      0.0487: real time      0.0489
    FORNL :  cpu time      0.8042: real time      0.8102
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.07875562 eV

  energy  without entropy=    -1810.07875562  energy(sigma->0) =    -1810.07875562
 
 d Force =-0.8360171E-01[-0.138E+00,-0.295E-01]  d Energy =-0.8350329E-01-0.984E-04
 d Force = 0.6650567E+00[ 0.420E+00, 0.910E+00]  d Ewald  = 0.6649637E+00 0.930E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: 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     3.120456    1.107471
  FORCE total and by dimension   19.181963    3.102538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.078756  see above
  kinetic energy EKIN   =        11.894818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.183938 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2546: real time      0.2986
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135945.31 KBytes
  max/ min on nodes  :       7036.66       4312.33

    ORTHCH:  cpu time      0.3031: real time      0.3056
     LOOP+:  cpu time     11.7054: real time     11.8614


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0923
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6994: real time      3.7350
       DOS:  cpu time      0.0149: real time      0.0149
    CHARGE:  cpu time      0.0950: real time      0.0956
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      3.9241: real time      3.9615

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7874557E-01  (-0.2328009E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9302431 magnetization 

  free energy =  -0.180999999484E+04  energy without entropy=  -0.180999999484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2885: real time      0.2908
  RMM-DIIS:  cpu time      1.4595: real time      1.4722
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9826: real time      1.9994

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1372503E-02  (-0.1434485E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9298975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.6266

  free energy =  -0.181000136734E+04  energy without entropy=  -0.181000136734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0711
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2806: real time      0.2829
  RMM-DIIS:  cpu time      1.7266: real time      1.7417
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      2.2432: real time      2.2661

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3472447E-03  (-0.3582720E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9297467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975  0.5975

  free energy =  -0.181000171458E+04  energy without entropy=  -0.181000171458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2794: real time      0.2817
  RMM-DIIS:  cpu time      1.1645: real time      1.1750
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6006: real time      1.6147

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.1789441E-04  (-0.3700938E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9297467 magnetization 

  free energy =  -0.181000173248E+04  energy without entropy=  -0.181000173248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8029: real time      0.8088
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.00173248 eV

  energy  without entropy=    -1810.00173248  energy(sigma->0) =    -1810.00173248
 
 d Force =-0.7716194E-01[-0.130E+00,-0.240E-01]  d Energy =-0.7702314E-01-0.139E-03
 d Force = 0.5870627E+00[ 0.342E+00, 0.832E+00]  d Ewald  = 0.5869675E+00 0.951E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.237057    1.112151
  FORCE total and by dimension   19.263018    3.215485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.001732  see above
  kinetic energy EKIN   =        11.817811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.183922 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   315.044
 mean temperature <T/S>/<1/S>  :   315.044

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2685: real time      0.2885
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135957.12 KBytes
  max/ min on nodes  :       7035.78       4312.33

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     11.5474: real time     11.6740


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.8138: real time      3.8484
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9789: real time      4.0149

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6901432E-01  (-0.1668677E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9316063 magnetization 

  free energy =  -0.180993270027E+04  energy without entropy=  -0.180993270027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2900: real time      0.2924
  RMM-DIIS:  cpu time      1.4595: real time      1.4724
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9859: real time      2.0030

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1130041E-02  (-0.1171972E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9316497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5325
  0.5325

  free energy =  -0.180993383031E+04  energy without entropy=  -0.180993383031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.7821: real time      1.7969
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2971: real time      2.3164

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3043041E-03  (-0.3082704E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9316463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512  0.6512

  free energy =  -0.180993413461E+04  energy without entropy=  -0.180993413461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2799: real time      0.2822
  RMM-DIIS:  cpu time      1.1110: real time      1.1209
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5481: real time      1.5614

 eigenvalue-minimisations  :  1097
 total energy-change (2. order) :-0.1641142E-04  (-0.3198471E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9316463 magnetization 

  free energy =  -0.180993415102E+04  energy without entropy=  -0.180993415102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8478: real time      0.8541
    FORCOR:  cpu time      0.1409: real time      0.1421
    FORHAR:  cpu time      0.0821: real time      0.0825
    MIXING:  cpu time      0.0102: real time      0.0102
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.93415102 eV

  energy  without entropy=    -1809.93415102  energy(sigma->0) =    -1809.93415102
 
 d Force =-0.6773999E-01[-0.120E+00,-0.154E-01]  d Energy =-0.6758146E-01-0.159E-03
 d Force = 0.5064591E+00[ 0.261E+00, 0.752E+00]  d Ewald  = 0.5063667E+00 0.923E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1428: real time      0.1592


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.284365    1.114834
  FORCE total and by dimension   19.309488    3.253792
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.934151  see above
  kinetic energy EKIN   =        11.750164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.183987 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2555: real time      0.2881
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135954.56 KBytes
  max/ min on nodes  :       7032.70       4311.15

    ORTHCH:  cpu time      0.2844: real time      0.2866
     LOOP+:  cpu time     11.7370: real time     11.8874


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6585: real time      3.6902
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8236: real time      3.8568

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5776016E-01  (-0.1841841E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9334217 magnetization 

  free energy =  -0.180987637445E+04  energy without entropy=  -0.180987637445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2934: real time      0.2957
  RMM-DIIS:  cpu time      1.4610: real time      1.4735
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9882: real time      2.0051

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1256966E-02  (-0.1385738E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9331113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.5845

  free energy =  -0.180987763142E+04  energy without entropy=  -0.180987763142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2809: real time      0.2831
  RMM-DIIS:  cpu time      1.7476: real time      1.7626
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2615: real time      2.2805

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3240628E-03  (-0.3401272E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9330254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  0.7556  0.7556

  free energy =  -0.180987795548E+04  energy without entropy=  -0.180987795548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0925
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2786: real time      0.2808
  RMM-DIIS:  cpu time      1.1644: real time      1.1749
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6262: real time      1.6403

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) : 0.4704852E-05  (-0.3998033E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9330254 magnetization 

  free energy =  -0.180987795077E+04  energy without entropy=  -0.180987795077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8368: real time      0.8424
    FORCOR:  cpu time      0.1231: real time      0.1236
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.87795077 eV

  energy  without entropy=    -1809.87795077  energy(sigma->0) =    -1809.87795077
 
 d Force =-0.5626975E-01[-0.108E+00,-0.439E-02]  d Energy =-0.5620025E-01-0.695E-04
 d Force = 0.4220816E+00[ 0.175E+00, 0.669E+00]  d Ewald  = 0.4220038E+00 0.778E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     3.284544    1.115271
  FORCE total and by dimension   19.317069    3.213469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.877951  see above
  kinetic energy EKIN   =        11.693914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.184037 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2564: real time      0.2950
    FEWALD:  cpu time      0.0103: real time      0.0105

 real space projection operators:
  total allocation   :     135960.94 KBytes
  max/ min on nodes  :       7031.33       4313.90

    ORTHCH:  cpu time      0.2848: real time      0.2869
     LOOP+:  cpu time     11.5188: real time     11.6551


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0687
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.7892: real time      3.8193
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9548: real time      3.9862

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4587142E-01  (-0.2245296E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9340717 magnetization 

  free energy =  -0.180983208406E+04  energy without entropy=  -0.180983208406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0692
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2888: real time      0.2910
  RMM-DIIS:  cpu time      1.4685: real time      1.4809
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9931: real time      2.0108

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1401935E-02  (-0.1505413E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9344416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.180983348600E+04  energy without entropy=  -0.180983348600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2856
  RMM-DIIS:  cpu time      1.7358: real time      1.7521
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1367: real time      0.1373
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      2.3155: real time      2.3361

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4060790E-03  (-0.4102204E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9346417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  0.7537  0.7537

  free energy =  -0.180983389207E+04  energy without entropy=  -0.180983389207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0752
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.1768: real time      1.1874
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6399

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.1854787E-04  (-0.3961213E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9346417 magnetization 

  free energy =  -0.180983391062E+04  energy without entropy=  -0.180983391062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8032: real time      0.8093
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.83391062 eV

  energy  without entropy=    -1809.83391062  energy(sigma->0) =    -1809.83391062
 
 d Force =-0.4420834E-01[-0.962E-01, 0.774E-02]  d Energy =-0.4404015E-01-0.168E-03
 d Force = 0.3323751E+00[ 0.832E-01, 0.582E+00]  d Ewald  = 0.3323201E+00 0.550E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: 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     3.276330    1.113266
  FORCE total and by dimension   19.282338    3.094198
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.833911  see above
  kinetic energy EKIN   =        11.649647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.184264 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2547: real time      0.2899
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135967.73 KBytes
  max/ min on nodes  :       7028.19       4311.94

    ORTHCH:  cpu time      0.2855: real time      0.2879
     LOOP+:  cpu time     11.6717: real time     11.8129


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8295: real time      3.8620
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9936: real time      4.0275

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3446916E-01  (-0.2141736E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9360764 magnetization 

  free energy =  -0.180979942292E+04  energy without entropy=  -0.180979942292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0912
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2930: real time      0.2952
  RMM-DIIS:  cpu time      1.4981: real time      1.5119
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0519: real time      2.0697

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1318640E-02  (-0.1478631E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9359428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  0.7245

  free energy =  -0.180980074156E+04  energy without entropy=  -0.180980074156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.7246: real time      1.7396
    ORTHCH:  cpu time      0.0688: real time      0.0704
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2373: real time      2.2577

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3892442E-03  (-0.3941368E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9359256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528  0.6528

  free energy =  -0.180980113080E+04  energy without entropy=  -0.180980113080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2841: real time      0.2865
  RMM-DIIS:  cpu time      1.1597: real time      1.1701
    ORTHCH:  cpu time      0.0706: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6015: real time      1.6157

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.1308823E-04  (-0.3761686E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9359256 magnetization 

  free energy =  -0.180980114389E+04  energy without entropy=  -0.180980114389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8011: real time      0.8069
    FORCOR:  cpu time      0.1247: real time      0.1254
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1809.80114389 eV

  energy  without entropy=    -1809.80114389  energy(sigma->0) =    -1809.80114389
 
 d Force =-0.3290936E-01[-0.851E-01, 0.193E-01]  d Energy =-0.3276673E-01-0.143E-03
 d Force = 0.2358310E+00[-0.160E-01, 0.488E+00]  d Ewald  = 0.2357975E+00 0.335E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.205718    1.108970
  FORCE total and by dimension   19.207922    3.003369
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.801144  see above
  kinetic energy EKIN   =        11.616607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.184537 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2547: real time      0.3007
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135972.81 KBytes
  max/ min on nodes  :       7026.73       4312.38

    ORTHCH:  cpu time      0.2879: real time      0.2901
     LOOP+:  cpu time     11.6691: real time     11.8161


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0199
     EDDAV:  cpu time      3.8528: real time      3.8876
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0158: real time      4.0522

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2517779E-01  (-0.2057807E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9370459 magnetization 

  free energy =  -0.180977595302E+04  energy without entropy=  -0.180977595301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2911: real time      0.2934
  RMM-DIIS:  cpu time      1.5469: real time      1.5619
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0736: real time      2.0929

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1290595E-02  (-0.1399008E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9370786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7330
  0.7330

  free energy =  -0.180977724361E+04  energy without entropy=  -0.180977724361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.7287: real time      1.7453
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2443: real time      2.2650

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3858696E-03  (-0.3874614E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9370517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  0.6721  0.6721

  free energy =  -0.180977762948E+04  energy without entropy=  -0.180977762948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0981
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2791: real time      0.2813
  RMM-DIIS:  cpu time      1.1623: real time      1.1723
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5981: real time      1.6426

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.2154442E-04  (-0.3557701E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9370517 magnetization 

  free energy =  -0.180977765102E+04  energy without entropy=  -0.180977765102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7985: real time      0.8045
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1809.77765102 eV

  energy  without entropy=    -1809.77765102  energy(sigma->0) =    -1809.77765102
 
 d Force =-0.2365487E-01[-0.766E-01, 0.293E-01]  d Energy =-0.2349286E-01-0.162E-03
 d Force = 0.1317050E+00[-0.123E+00, 0.387E+00]  d Ewald  = 0.1316849E+00 0.201E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: 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     3.081139    1.102975
  FORCE total and by dimension   19.104082    2.883868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.777651  see above
  kinetic energy EKIN   =        11.592771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.184880 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2593: real time      0.2722
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135972.20 KBytes
  max/ min on nodes  :       7027.05       4314.59

    ORTHCH:  cpu time      0.2878: real time      0.2901
     LOOP+:  cpu time     11.7186: real time     11.8682


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.8564: real time      3.8903
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0197: real time      4.0552

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1896839E-01  (-0.2022238E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9377777 magnetization 

  free energy =  -0.180975866109E+04  energy without entropy=  -0.180975866109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.3027: real time      0.3053
  RMM-DIIS:  cpu time      1.4661: real time      1.4786
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0031: real time      2.0199

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1255727E-02  (-0.1429240E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9378487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185

  free energy =  -0.180975991682E+04  energy without entropy=  -0.180975991682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2876: real time      0.2900
  RMM-DIIS:  cpu time      1.7432: real time      1.7580
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2649: real time      2.2838

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3852436E-03  (-0.3922175E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9379335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  0.7004  0.7004

  free energy =  -0.180976030207E+04  energy without entropy=  -0.180976030207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.4032: real time      0.4061
  RMM-DIIS:  cpu time      1.2171: real time      1.2276
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7771: real time      1.7918

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.7629511E-05  (-0.3681674E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9379335 magnetization 

  free energy =  -0.180976030969E+04  energy without entropy=  -0.180976030969E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8009: real time      0.8068
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1809.76030969 eV

  energy  without entropy=    -1809.76030969  energy(sigma->0) =    -1809.76030969
 
 d Force =-0.1749266E-01[-0.713E-01, 0.363E-01]  d Energy =-0.1734133E-01-0.151E-03
 d Force = 0.2039498E-01[-0.238E+00, 0.279E+00]  d Ewald  = 0.2038220E-01 0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1068: real time      0.1112


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.910691    1.095928
  FORCE total and by dimension   18.982027    2.720315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0047: real time      0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.760310  see above
  kinetic energy EKIN   =        11.575069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.185240 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2738: real time      0.3361
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135970.95 KBytes
  max/ min on nodes  :       7024.56       4319.30

    ORTHCH:  cpu time      0.3098: real time      0.3121
     LOOP+:  cpu time     11.9077: real time     12.0749


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6373: real time      3.6676
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7999: real time      3.8318

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1624598E-01  (-0.2242844E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9383725 magnetization 

  free energy =  -0.180974405608E+04  energy without entropy=  -0.180974405608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2918: real time      0.2942
  RMM-DIIS:  cpu time      1.4713: real time      1.4835
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9975: real time      2.0138

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1237089E-02  (-0.1355885E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9386409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  0.6885

  free energy =  -0.180974529317E+04  energy without entropy=  -0.180974529317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2829: real time      0.2854
  RMM-DIIS:  cpu time      1.7772: real time      1.7931
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2930: real time      2.3141

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3513480E-03  (-0.3552563E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9387464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  0.7855  0.7855

  free energy =  -0.180974564452E+04  energy without entropy=  -0.180974564452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2847: real time      0.2871
  RMM-DIIS:  cpu time      1.2080: real time      1.2186
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6503: real time      1.6644

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1443495E-04  (-0.3726286E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9387464 magnetization 

  free energy =  -0.180974565895E+04  energy without entropy=  -0.180974565895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0757: real time      0.0761
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8000: real time      0.8060
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.74565895 eV

  energy  without entropy=    -1809.74565895  energy(sigma->0) =    -1809.74565895
 
 d Force =-0.1484340E-01[-0.696E-01, 0.399E-01]  d Energy =-0.1465074E-01-0.193E-03
 d Force =-0.9640080E-01[-0.358E+00, 0.165E+00]  d Ewald  =-0.9640567E-01 0.487E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.1060


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.709625    1.088741
  FORCE total and by dimension   18.857546    2.528119
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.745659  see above
  kinetic energy EKIN   =        11.560021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.185638 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3080: real time      0.3420
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135960.48 KBytes
  max/ min on nodes  :       7024.34       4317.46

    ORTHCH:  cpu time      0.2828: real time      0.2850
     LOOP+:  cpu time     11.5961: real time     11.7431


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7332: real time      3.7648
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0764: real time      0.0769
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8991: real time      3.9324

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1704535E-01  (-0.1737262E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9393575 magnetization 

  free energy =  -0.180972859917E+04  energy without entropy=  -0.180972859917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1124
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2901: real time      0.2923
  RMM-DIIS:  cpu time      1.4670: real time      1.4800
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0373: real time      2.0543

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1235295E-02  (-0.1358741E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9394953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6541
  0.6541

  free energy =  -0.180972983446E+04  energy without entropy=  -0.180972983446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0688
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2804: real time      0.2828
  RMM-DIIS:  cpu time      1.7384: real time      1.7537
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2534: real time      2.2742

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3644589E-03  (-0.3727486E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9395741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038  0.7038

  free energy =  -0.180973019892E+04  energy without entropy=  -0.180973019892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.2606: real time      1.2712
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7019: real time      1.7161

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.7389179E-05  (-0.3566654E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9395741 magnetization 

  free energy =  -0.180973020631E+04  energy without entropy=  -0.180973020631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8036: real time      0.8095
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1809.73020631 eV

  energy  without entropy=    -1809.73020631  energy(sigma->0) =    -1809.73020631
 
 d Force =-0.1569306E-01[-0.714E-01, 0.400E-01]  d Energy =-0.1545265E-01-0.240E-03
 d Force =-0.2154835E+00[-0.479E+00, 0.483E-01]  d Ewald  =-0.2154852E+00 0.170E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0945: 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     2.575550    1.082298
  FORCE total and by dimension   18.745945    2.314461
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.730206  see above
  kinetic energy EKIN   =        11.544154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.186052 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2572: real time      0.2733
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135958.80 KBytes
  max/ min on nodes  :       7022.70       4318.72

    ORTHCH:  cpu time      0.2839: real time      0.2860
     LOOP+:  cpu time     11.6800: real time     11.7967


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7807: real time      3.8117
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9436: real time      3.9760

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2110325E-01  (-0.2723112E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9399977 magnetization 

  free energy =  -0.180970909567E+04  energy without entropy=  -0.180970909567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2882: real time      0.2905
  RMM-DIIS:  cpu time      1.5116: real time      1.5337
    ORTHCH:  cpu time      0.0739: real time      0.0745
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0366: real time      2.0628

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1417262E-02  (-0.1492330E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9402242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6063

  free energy =  -0.180971051294E+04  energy without entropy=  -0.180971051294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0954
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.7262: real time      1.7414
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2686: real time      2.2880

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3772686E-03  (-0.3784701E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9402841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834  0.6834

  free energy =  -0.180971089020E+04  energy without entropy=  -0.180971089020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0691
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.2082: real time      1.2190
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6470: real time      1.6629

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2219052E-04  (-0.3976967E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9402841 magnetization 

  free energy =  -0.180971091240E+04  energy without entropy=  -0.180971091240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0757
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7993: real time      0.8055
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.71091240 eV

  energy  without entropy=    -1809.71091240  energy(sigma->0) =    -1809.71091240
 
 d Force =-0.1949581E-01[-0.759E-01, 0.369E-01]  d Energy =-0.1929391E-01-0.202E-03
 d Force =-0.3325765E+00[-0.598E+00,-0.672E-01]  d Ewald  =-0.3325832E+00 0.676E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.414317    1.076957
  FORCE total and by dimension   18.653447    2.206945
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.710912  see above
  kinetic energy EKIN   =        11.524535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.186378 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2544: real time      0.3414
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135970.92 KBytes
  max/ min on nodes  :       7023.73       4316.04

    ORTHCH:  cpu time      0.2852: real time      0.2874
     LOOP+:  cpu time     11.6748: real time     11.8709


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0692
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7569: real time      3.7919
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9237: real time      3.9602

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2693453E-01  (-0.2035104E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9408236 magnetization 

  free energy =  -0.180968395567E+04  energy without entropy=  -0.180968395567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2927: real time      0.2951
  RMM-DIIS:  cpu time      1.4924: real time      1.5055
    ORTHCH:  cpu time      0.0730: real time      0.0735
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0219: real time      2.0390

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1276395E-02  (-0.1397720E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9409054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.6333

  free energy =  -0.180968523207E+04  energy without entropy=  -0.180968523207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.7378: real time      1.7531
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2528: real time      2.2723

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3672953E-03  (-0.3738135E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9409823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7122
  0.7122  0.7122

  free energy =  -0.180968559936E+04  energy without entropy=  -0.180968559936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2801: real time      0.2824
  RMM-DIIS:  cpu time      1.1903: real time      1.2008
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6276: real time      1.6417

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.1024616E-04  (-0.3744928E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9409823 magnetization 

  free energy =  -0.180968560961E+04  energy without entropy=  -0.180968560961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0488: real time      0.0490
    FORNL :  cpu time      0.7996: real time      0.8054
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.68560961 eV

  energy  without entropy=    -1809.68560961  energy(sigma->0) =    -1809.68560961
 
 d Force =-0.2549291E-01[-0.824E-01, 0.314E-01]  d Energy =-0.2530279E-01-0.190E-03
 d Force =-0.4425872E+00[-0.709E+00,-0.177E+00]  d Ewald  =-0.4426071E+00 0.199E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     2.443173    1.073525
  FORCE total and by dimension   18.594001    2.322110
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.685610  see above
  kinetic energy EKIN   =        11.498985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.186625 eV

  maximum distance moved by ions :      0.94E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   300.153
 mean temperature <T/S>/<1/S>  :   300.153

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2680: real time      0.2900
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135959.12 KBytes
  max/ min on nodes  :       7021.15       4315.27

    ORTHCH:  cpu time      0.2887: real time      0.2909
     LOOP+:  cpu time     11.6333: real time     11.7740


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.7592: real time      3.7903
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9224: real time      3.9550

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3391730E-01  (-0.2418690E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9416043 magnetization 

  free energy =  -0.180965168206E+04  energy without entropy=  -0.180965168206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0203: real time      0.0203
    EDDIAG:  cpu time      0.2899: real time      0.2922
  RMM-DIIS:  cpu time      1.4649: real time      1.4776
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9890: real time      2.0059

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1286515E-02  (-0.1417152E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9416021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.180965296858E+04  energy without entropy=  -0.180965296858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.7130: real time      1.7282
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2273: real time      2.2466

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3481939E-03  (-0.3533649E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9415104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  0.7896  0.7896

  free energy =  -0.180965331677E+04  energy without entropy=  -0.180965331677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.2335: real time      1.2444
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6752: real time      1.6897

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.1448858E-04  (-0.3905976E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9415104 magnetization 

  free energy =  -0.180965333126E+04  energy without entropy=  -0.180965333126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.9319: real time      0.9384
    FORCOR:  cpu time      0.1487: real time      0.1495
    FORHAR:  cpu time      0.0831: real time      0.0834
    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  =     -1809.65333126 eV

  energy  without entropy=    -1809.65333126  energy(sigma->0) =    -1809.65333126
 
 d Force =-0.3246915E-01[-0.893E-01, 0.244E-01]  d Energy =-0.3227835E-01-0.191E-03
 d Force =-0.5404244E+00[-0.806E+00,-0.275E+00]  d Ewald  =-0.5404452E+00 0.208E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.3996: real time      1.4149


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.535768    1.071810
  FORCE total and by dimension   18.564291    2.409814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.653331  see above
  kinetic energy EKIN   =        11.466524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.186807 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.8507: real time      0.8876
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135955.83 KBytes
  max/ min on nodes  :       7020.80       4315.95

    ORTHCH:  cpu time      0.2847: real time      0.2869
     LOOP+:  cpu time     13.6768: real time     13.8281


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.5773: real time      3.6077
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7402: real time      3.7721

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4070415E-01  (-0.1988474E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9422427 magnetization 

  free energy =  -0.180961261262E+04  energy without entropy=  -0.180961261262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0691
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2972: real time      0.2997
  RMM-DIIS:  cpu time      1.4592: real time      1.4718
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9924: real time      2.0095

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1286973E-02  (-0.1397267E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9422643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  0.7096

  free energy =  -0.180961389959E+04  energy without entropy=  -0.180961389959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2814: real time      0.2851
  RMM-DIIS:  cpu time      1.8054: real time      1.8205
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3216: real time      2.3427

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3688422E-03  (-0.3706138E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9422723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957  0.6957

  free energy =  -0.180961426843E+04  energy without entropy=  -0.180961426843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2852
  RMM-DIIS:  cpu time      1.1607: real time      1.1712
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6001: real time      1.6140

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.1836573E-04  (-0.3658633E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9422723 magnetization 

  free energy =  -0.180961428680E+04  energy without entropy=  -0.180961428680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0756: real time      0.0760
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8970: real time      0.9030
    FORCOR:  cpu time      0.1265: real time      0.1272
    FORHAR:  cpu time      0.0611: real time      0.0614
    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  =     -1809.61428680 eV

  energy  without entropy=    -1809.61428680  energy(sigma->0) =    -1809.61428680
 
 d Force =-0.3928006E-01[-0.961E-01, 0.175E-01]  d Energy =-0.3904446E-01-0.236E-03
 d Force =-0.6213512E+00[-0.885E+00,-0.357E+00]  d Ewald  =-0.6213870E+00 0.358E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: 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     2.602628    1.071940
  FORCE total and by dimension   18.566552    2.472163
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.614287  see above
  kinetic energy EKIN   =        11.427312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.186974 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2572: real time      0.2956
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135952.57 KBytes
  max/ min on nodes  :       7019.69       4313.48

    ORTHCH:  cpu time      0.2853: real time      0.2873
     LOOP+:  cpu time     11.5672: real time     11.7059


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.7134: real time      3.7438
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.8797: real time      3.9116

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.4660199E-01  (-0.2137596E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9427761 magnetization 

  free energy =  -0.180956766644E+04  energy without entropy=  -0.180956766644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1044: real time      0.1053
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4715: real time      1.4840
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0333: real time      2.0500

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1394734E-02  (-0.1454179E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9428415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706

  free energy =  -0.180956906118E+04  energy without entropy=  -0.180956906118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0684
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.7367: real time      1.7513
    ORTHCH:  cpu time      0.1160: real time      0.1166
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3008: real time      2.3203

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3924012E-03  (-0.3939847E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9428398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365  0.6365

  free energy =  -0.180956945358E+04  energy without entropy=  -0.180956945358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.1582: real time      1.1682
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5985: real time      1.6121

 eigenvalue-minimisations  :  1143
 total energy-change (2. order) :-0.2502396E-04  (-0.3608628E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9428398 magnetization 

  free energy =  -0.180956947860E+04  energy without entropy=  -0.180956947860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      2.1914: real time      2.2012
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.56947860 eV

  energy  without entropy=    -1809.56947860  energy(sigma->0) =    -1809.56947860
 
 d Force =-0.4503228E-01[-0.101E+00, 0.113E-01]  d Energy =-0.4480820E-01-0.224E-03
 d Force =-0.6817996E+00[-0.944E+00,-0.420E+00]  d Ewald  =-0.6818361E+00 0.365E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1136: real time      0.1142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.650669    1.073946
  FORCE total and by dimension   18.601284    2.559736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.569479  see above
  kinetic energy EKIN   =        11.382401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187078 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.7956: real time      0.8486
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135944.70 KBytes
  max/ min on nodes  :       7017.18       4312.93

    ORTHCH:  cpu time      1.3540: real time      1.3601
     LOOP+:  cpu time     14.6145: real time     14.7724


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.8277: real time      3.8608
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.9919: real time      4.0264

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5018827E-01  (-0.2458053E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9435279 magnetization 

  free energy =  -0.180951926531E+04  energy without entropy=  -0.180951926531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0965: real time      0.0972
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2927: real time      0.2950
  RMM-DIIS:  cpu time      1.4588: real time      1.4715
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0147: real time      2.0314

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1278051E-02  (-0.1349210E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9435084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301

  free energy =  -0.180952054336E+04  energy without entropy=  -0.180952054336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.7220: real time      1.7368
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2387: real time      2.2574

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3450486E-03  (-0.3487255E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9435163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6342
  0.6342  0.6342

  free energy =  -0.180952088841E+04  energy without entropy=  -0.180952088841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0196: real time      0.0196
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.2114: real time      1.2218
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6517: real time      1.6656

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.1779819E-04  (-0.3476451E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9435163 magnetization 

  free energy =  -0.180952090620E+04  energy without entropy=  -0.180952090620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0956: real time      0.0961
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8010: real time      0.8068
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1809.52090620 eV

  energy  without entropy=    -1809.52090620  energy(sigma->0) =    -1809.52090620
 
 d Force =-0.4876471E-01[-0.104E+00, 0.696E-02]  d Energy =-0.4857240E-01-0.192E-03
 d Force =-0.7191728E+00[-0.978E+00,-0.460E+00]  d Ewald  =-0.7192158E+00 0.430E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.1000


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.697442    1.077194
  FORCE total and by dimension   18.657553    2.614626
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.520906  see above
  kinetic energy EKIN   =        11.333790
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187116 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2587: real time      0.2980
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135952.88 KBytes
  max/ min on nodes  :       7016.60       4311.84

    ORTHCH:  cpu time      0.2882: real time      0.2903
     LOOP+:  cpu time     11.7065: real time     11.8831


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6647: real time      3.6943
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8294: real time      3.8605

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5146626E-01  (-0.1919103E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9441081 magnetization 

  free energy =  -0.180946942215E+04  energy without entropy=  -0.180946942215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.4604: real time      1.4728
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9847: real time      2.0012

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1205226E-02  (-0.1291502E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9440667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

  free energy =  -0.180947062738E+04  energy without entropy=  -0.180947062738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2863: real time      0.2886
  RMM-DIIS:  cpu time      1.7264: real time      1.7414
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2458: real time      2.2647

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3390392E-03  (-0.3459426E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9439791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6880
  0.6880  0.6880

  free energy =  -0.180947096642E+04  energy without entropy=  -0.180947096642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0711
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2858: real time      0.2880
  RMM-DIIS:  cpu time      1.1610: real time      1.1711
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6040: real time      1.6218

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.1170352E-04  (-0.3433783E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9439791 magnetization 

  free energy =  -0.180947097812E+04  energy without entropy=  -0.180947097812E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8541: real time      0.8603
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.47097812 eV

  energy  without entropy=    -1809.47097812  energy(sigma->0) =    -1809.47097812
 
 d Force =-0.5010521E-01[-0.105E+00, 0.510E-02]  d Energy =-0.4992809E-01-0.177E-03
 d Force =-0.7328419E+00[-0.989E+00,-0.477E+00]  d Ewald  =-0.7328774E+00 0.356E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     2.717337    1.081151
  FORCE total and by dimension   18.726081    2.641043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.470978  see above
  kinetic energy EKIN   =        11.283851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187127 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2572: real time      0.2725
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135958.08 KBytes
  max/ min on nodes  :       7014.47       4312.16

    ORTHCH:  cpu time      0.3079: real time      0.3102
     LOOP+:  cpu time     11.5244: real time     11.6395


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0946
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6792: real time      3.7114
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8727: real time      3.9066

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5011516E-01  (-0.1840157E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9445749 magnetization 

  free energy =  -0.180942085125E+04  energy without entropy=  -0.180942085125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0206: real time      0.0207
    EDDIAG:  cpu time      0.2895: real time      0.2919
  RMM-DIIS:  cpu time      1.5164: real time      1.5288
    ORTHCH:  cpu time      0.1146: real time      0.1153
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0862: real time      2.1029

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1134377E-02  (-0.1263713E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9446315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249

  free energy =  -0.180942198563E+04  energy without entropy=  -0.180942198563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.7175: real time      1.7326
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2319: real time      2.2511

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3043762E-03  (-0.3126501E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9446705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  0.7873  0.7873

  free energy =  -0.180942229000E+04  energy without entropy=  -0.180942229000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3186: real time      0.3278
  RMM-DIIS:  cpu time      1.1482: real time      1.1583
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6438

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.2916051E-05  (-0.3610462E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9446705 magnetization 

  free energy =  -0.180942229292E+04  energy without entropy=  -0.180942229292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7985: real time      0.8044
    FORCOR:  cpu time      0.1240: real time      0.1245
    FORHAR:  cpu time      0.0623: real time      0.0626
    MIXING:  cpu time      0.0019: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.42229292 eV

  energy  without entropy=    -1809.42229292  energy(sigma->0) =    -1809.42229292
 
 d Force =-0.4888740E-01[-0.103E+00, 0.561E-02]  d Energy =-0.4868520E-01-0.202E-03
 d Force =-0.7234146E+00[-0.977E+00,-0.470E+00]  d Ewald  =-0.7234456E+00 0.309E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.875785    1.085462
  FORCE total and by dimension   18.800761    2.637612
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.422293  see above
  kinetic energy EKIN   =        11.235125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187168 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2531: real time      0.2965
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135951.30 KBytes
  max/ min on nodes  :       7015.82       4310.84

    ORTHCH:  cpu time      0.2846: real time      0.2868
     LOOP+:  cpu time     11.5930: real time     11.7415


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0683
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6428: real time      3.6738
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8087: real time      3.8411

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4639340E-01  (-0.1525027E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9451192 magnetization 

  free energy =  -0.180937589661E+04  energy without entropy=  -0.180937589661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.5050: real time      1.5251
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0280: real time      2.0522

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1200132E-02  (-0.1298019E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9450803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.180937709674E+04  energy without entropy=  -0.180937709674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.7475: real time      1.7632
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2635: real time      2.2839

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3542078E-03  (-0.3570871E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9450216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7020
  0.7020  0.7020

  free energy =  -0.180937745095E+04  energy without entropy=  -0.180937745095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0911
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.3633: real time      0.3659
  RMM-DIIS:  cpu time      1.1256: real time      1.1357
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6694: real time      1.6834

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1637462E-04  (-0.3420104E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9450216 magnetization 

  free energy =  -0.180937746732E+04  energy without entropy=  -0.180937746732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8022: real time      0.8084
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.37746732 eV

  energy  without entropy=    -1809.37746732  energy(sigma->0) =    -1809.37746732
 
 d Force =-0.4502856E-01[-0.989E-01, 0.882E-02]  d Energy =-0.4482560E-01-0.203E-03
 d Force =-0.6933076E+00[-0.945E+00,-0.442E+00]  d Ewald  =-0.6933335E+00 0.258E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.102860    1.089764
  FORCE total and by dimension   18.875273    2.605644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.377467  see above
  kinetic energy EKIN   =        11.190237
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187230 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2548: real time      0.3072
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135956.52 KBytes
  max/ min on nodes  :       7014.90       4310.92

    ORTHCH:  cpu time      0.2840: real time      0.2862
     LOOP+:  cpu time     11.5513: real time     11.7103


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7095: real time      3.7408
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8737: real time      3.9065

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4037674E-01  (-0.2366894E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9452955 magnetization 

  free energy =  -0.180933707421E+04  energy without entropy=  -0.180933707421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0931
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2869: real time      0.2892
  RMM-DIIS:  cpu time      1.4655: real time      1.4785
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0125: real time      2.0297

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1285763E-02  (-0.1368055E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9453735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.180933835997E+04  energy without entropy=  -0.180933835997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0690
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7407: real time      1.7559
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2572: real time      2.2779

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3303005E-03  (-0.3319465E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9455176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6456
  0.6456  0.6456

  free energy =  -0.180933869027E+04  energy without entropy=  -0.180933869027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.1650: real time      1.1758
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6041: real time      1.6185

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1987457E-04  (-0.3636605E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9455176 magnetization 

  free energy =  -0.180933871015E+04  energy without entropy=  -0.180933871015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7988: real time      0.8053
    FORCOR:  cpu time      0.1248: real time      0.1255
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1809.33871015 eV

  energy  without entropy=    -1809.33871015  energy(sigma->0) =    -1809.33871015
 
 d Force =-0.3896514E-01[-0.924E-01, 0.145E-01]  d Energy =-0.3875717E-01-0.208E-03
 d Force =-0.6457670E+00[-0.896E+00,-0.396E+00]  d Ewald  =-0.6457861E+00 0.191E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0951: real time      0.0956


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.312246    1.093682
  FORCE total and by dimension   18.943130    2.712981
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.338710  see above
  kinetic energy EKIN   =        11.151384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187327 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2595: real time      0.2735
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135955.40 KBytes
  max/ min on nodes  :       7012.68       4311.31

    ORTHCH:  cpu time      0.2873: real time      0.2894
     LOOP+:  cpu time     11.5380: real time     11.6527


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0192
     EDDAV:  cpu time      3.9188: real time      3.9498
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0819: real time      4.1148

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3260589E-01  (-0.1732303E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9458602 magnetization 

  free energy =  -0.180930608439E+04  energy without entropy=  -0.180930608439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.4631: real time      1.4754
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9889: real time      2.0052

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1110222E-02  (-0.1193656E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9457704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  0.6865

  free energy =  -0.180930719461E+04  energy without entropy=  -0.180930719461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0893
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2857: real time      0.2881
  RMM-DIIS:  cpu time      1.7269: real time      1.7423
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2678: real time      2.2873

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3123528E-03  (-0.3137718E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9456583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551  0.6551

  free energy =  -0.180930750696E+04  energy without entropy=  -0.180930750696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.1060: real time      1.1161
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5463: real time      1.5600

 eigenvalue-minimisations  :  1091
 total energy-change (2. order) :-0.1709468E-04  (-0.3086255E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9456583 magnetization 

  free energy =  -0.180930752406E+04  energy without entropy=  -0.180930752406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8015: real time      0.8074
    FORCOR:  cpu time      0.1254: real time      0.1260
    FORHAR:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.30752406 eV

  energy  without entropy=    -1809.30752406  energy(sigma->0) =    -1809.30752406
 
 d Force =-0.3133500E-01[-0.845E-01, 0.218E-01]  d Energy =-0.3118609E-01-0.149E-03
 d Force =-0.5849307E+00[-0.834E+00,-0.336E+00]  d Ewald  =-0.5849396E+00 0.895E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1127


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.495312    1.097082
  FORCE total and by dimension   19.002015    2.879189
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.307524  see above
  kinetic energy EKIN   =        11.120126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187398 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2551: real time      0.3065
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135964.96 KBytes
  max/ min on nodes  :       7012.58       4310.21

    ORTHCH:  cpu time      0.2864: real time      0.2885
     LOOP+:  cpu time     11.7031: real time     11.8518


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.8643: real time      3.8960
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0257: real time      4.0589

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2407933E-01  (-0.1954949E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9455519 magnetization 

  free energy =  -0.180928342763E+04  energy without entropy=  -0.180928342763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2910: real time      0.2934
  RMM-DIIS:  cpu time      1.4675: real time      1.4799
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9916: real time      2.0082

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1271936E-02  (-0.1386742E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9459016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.6449

  free energy =  -0.180928469957E+04  energy without entropy=  -0.180928469957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2901: real time      0.2923
  RMM-DIIS:  cpu time      1.7248: real time      1.7400
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2477: real time      2.2667

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3340024E-03  (-0.3419881E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9461176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  0.6753  0.6753

  free energy =  -0.180928503357E+04  energy without entropy=  -0.180928503357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2931: real time      0.2963
  RMM-DIIS:  cpu time      1.1871: real time      1.1974
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6367: real time      1.6515

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.9148986E-05  (-0.3634337E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9461176 magnetization 

  free energy =  -0.180928504272E+04  energy without entropy=  -0.180928504272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7974: real time      0.8030
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1809.28504272 eV

  energy  without entropy=    -1809.28504272  energy(sigma->0) =    -1809.28504272
 
 d Force =-0.2266006E-01[-0.757E-01, 0.303E-01]  d Energy =-0.2248134E-01-0.179E-03
 d Force =-0.5150757E+00[-0.765E+00,-0.266E+00]  d Ewald  =-0.5150761E+00 0.368E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: 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     3.647887    1.099806
  FORCE total and by dimension   19.049203    3.011487
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.285043  see above
  kinetic energy EKIN   =        11.097507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187536 eV

  maximum distance moved by ions :      0.88E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   291.569
 mean temperature <T/S>/<1/S>  :   291.569

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2673: real time      0.2858
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135966.23 KBytes
  max/ min on nodes  :       7014.96       4309.59

    ORTHCH:  cpu time      0.3370: real time      0.3395
     LOOP+:  cpu time     11.7539: real time     11.8747


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7474: real time      3.7781
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9113: real time      3.9436

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1490041E-01  (-0.1562427E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9456027 magnetization 

  free energy =  -0.180927013316E+04  energy without entropy=  -0.180927013316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2936: real time      0.2961
  RMM-DIIS:  cpu time      1.4701: real time      1.4833
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9981: real time      2.0155

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1239274E-02  (-0.1356504E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9458960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473

  free energy =  -0.180927137244E+04  energy without entropy=  -0.180927137244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.7928: real time      1.8080
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3073: real time      2.3267

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3569414E-03  (-0.3639551E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9460139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  0.7755  0.7755

  free energy =  -0.180927172938E+04  energy without entropy=  -0.180927172938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2840: real time      0.2865
  RMM-DIIS:  cpu time      1.1884: real time      1.1995
    ORTHCH:  cpu time      0.0743: real time      0.0748
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6340: real time      1.6489

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.1235187E-04  (-0.3662926E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9460139 magnetization 

  free energy =  -0.180927174173E+04  energy without entropy=  -0.180927174173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0571: real time      0.0627
    FORNL :  cpu time      0.8008: real time      0.8071
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.27174173 eV

  energy  without entropy=    -1809.27174173  energy(sigma->0) =    -1809.27174173
 
 d Force =-0.1349816E-01[-0.665E-01, 0.395E-01]  d Energy =-0.1330099E-01-0.197E-03
 d Force =-0.4406232E+00[-0.691E+00,-0.190E+00]  d Ewald  =-0.4406173E+00-0.587E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0913


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.767117    1.101881
  FORCE total and by dimension   19.085132    3.107824
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.271742  see above
  kinetic energy EKIN   =        11.084014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187727 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2567: real time      0.3031
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135962.99 KBytes
  max/ min on nodes  :       7017.77       4308.41

    ORTHCH:  cpu time      0.2840: real time      0.2862
     LOOP+:  cpu time     11.6406: real time     11.7928


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6198: real time      3.6503
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7854: real time      3.8174

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5891799E-02  (-0.1932110E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9451755 magnetization 

  free energy =  -0.180926583758E+04  energy without entropy=  -0.180926583758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2931: real time      0.2953
  RMM-DIIS:  cpu time      1.4898: real time      1.5059
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0713: real time      0.0850
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0146: real time      2.0481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1272231E-02  (-0.1417281E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9459231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925

  free energy =  -0.180926710981E+04  energy without entropy=  -0.180926710981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7371: real time      1.7535
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2523: real time      2.2732

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3596685E-03  (-0.3653837E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9463852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109  0.7109

  free energy =  -0.180926746948E+04  energy without entropy=  -0.180926746948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0690
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2851: real time      0.2875
  RMM-DIIS:  cpu time      1.1751: real time      1.1852
    ORTHCH:  cpu time      0.0856: real time      0.0861
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6335: real time      1.6484

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.9163159E-05  (-0.3795577E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9463852 magnetization 

  free energy =  -0.180926747864E+04  energy without entropy=  -0.180926747864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7998: real time      0.8055
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1809.26747864 eV

  energy  without entropy=    -1809.26747864  energy(sigma->0) =    -1809.26747864
 
 d Force =-0.4449817E-02[-0.576E-01, 0.487E-01]  d Energy =-0.4263088E-02-0.187E-03
 d Force =-0.3653780E+00[-0.617E+00,-0.113E+00]  d Ewald  =-0.3653652E+00-0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.840148    1.103199
  FORCE total and by dimension   19.107974    3.154605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.267479  see above
  kinetic energy EKIN   =        11.079539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.187939 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2584: real time      0.2741
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135959.98 KBytes
  max/ min on nodes  :       7019.63       4306.84

    ORTHCH:  cpu time      0.2852: real time      0.2874
     LOOP+:  cpu time     11.4975: real time     11.6468


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.7196: real time      3.7538
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8832: real time      3.9190

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2600865E-02  (-0.1824494E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9457439 magnetization 

  free energy =  -0.180927007034E+04  energy without entropy=  -0.180927007034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0687
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2894: real time      0.2916
  RMM-DIIS:  cpu time      1.4631: real time      1.4759
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9873: real time      2.0041

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1203511E-02  (-0.1267825E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9460859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.180927127385E+04  energy without entropy=  -0.180927127385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1043: real time      0.1051
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2838: real time      0.2860
  RMM-DIIS:  cpu time      1.8011: real time      1.8165
    ORTHCH:  cpu time      0.0834: real time      0.0840
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3708: real time      2.3904

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3233420E-03  (-0.3264271E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9462382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454  0.6454

  free energy =  -0.180927159720E+04  energy without entropy=  -0.180927159720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0917
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2847: real time      0.2869
  RMM-DIIS:  cpu time      1.1432: real time      1.1536
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5859: real time      1.6243

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.1869220E-04  (-0.3284114E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9462382 magnetization 

  free energy =  -0.180927161589E+04  energy without entropy=  -0.180927161589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8026: real time      0.8085
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.27161589 eV

  energy  without entropy=    -1809.27161589  energy(sigma->0) =    -1809.27161589
 
 d Force = 0.3952471E-02[-0.495E-01, 0.574E-01]  d Energy = 0.4137247E-02-0.185E-03
 d Force =-0.2927471E+00[-0.547E+00,-0.386E-01]  d Ewald  =-0.2927369E+00-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.871546    1.103806
  FORCE total and by dimension   19.118484    3.157693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.271616  see above
  kinetic energy EKIN   =        11.083441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.188175 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2584: real time      0.2729
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135954.20 KBytes
  max/ min on nodes  :       7018.98       4305.82

    ORTHCH:  cpu time      0.2842: real time      0.2865
     LOOP+:  cpu time     11.6117: real time     11.7517


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0196: real time      0.0196
     EDDAV:  cpu time      3.9173: real time      3.9516
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.0827: real time      4.1184

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.9910218E-02  (-0.1640126E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9451219 magnetization 

  free energy =  -0.180928150741E+04  energy without entropy=  -0.180928150741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.3350: real time      0.3377
  RMM-DIIS:  cpu time      1.4674: real time      1.4801
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0389: real time      2.0562

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1198538E-02  (-0.1324716E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9459498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.180928270595E+04  energy without entropy=  -0.180928270595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.7396: real time      1.7546
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2551: real time      2.2742

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3382362E-03  (-0.3467779E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9464990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6770
  0.6770  0.6770

  free energy =  -0.180928304419E+04  energy without entropy=  -0.180928304419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1043: real time      0.1051
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2859: real time      0.2884
  RMM-DIIS:  cpu time      1.1362: real time      1.1461
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6168: real time      1.6305

 eigenvalue-minimisations  :  1108
 total energy-change (2. order) :-0.5816568E-05  (-0.3353679E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9464990 magnetization 

  free energy =  -0.180928305000E+04  energy without entropy=  -0.180928305000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0758: real time      0.0763
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8004: real time      0.8060
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0599: real time      0.0625
    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  =     -1809.28305000 eV

  energy  without entropy=    -1809.28305000  energy(sigma->0) =    -1809.28305000
 
 d Force = 0.1124481E-01[-0.426E-01, 0.651E-01]  d Energy = 0.1143412E-01-0.189E-03
 d Force =-0.2250588E+00[-0.481E+00, 0.313E-01]  d Ewald  =-0.2250534E+00-0.549E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.1124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.858170    1.103912
  FORCE total and by dimension   19.120318    3.114879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.283050  see above
  kinetic energy EKIN   =        11.094620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.188430 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2557: real time      0.2879
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135962.16 KBytes
  max/ min on nodes  :       7019.69       4303.16

    ORTHCH:  cpu time      0.2852: real time      0.2873
     LOOP+:  cpu time     11.7759: real time     11.9335


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0685
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time      3.8074: real time      3.8378
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9737: real time      4.0054

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1602115E-01  (-0.2144137E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9457737 magnetization 

  free energy =  -0.180929906533E+04  energy without entropy=  -0.180929906533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0690
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2902: real time      0.2926
  RMM-DIIS:  cpu time      1.5110: real time      1.5239
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0378: real time      2.0548

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1173840E-02  (-0.1304651E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9461375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6768
  0.6768

  free energy =  -0.180930023917E+04  energy without entropy=  -0.180930023917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.7246: real time      1.7394
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2402: real time      2.2590

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3177768E-03  (-0.3227375E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9462463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  0.7712  0.7712

  free energy =  -0.180930055695E+04  energy without entropy=  -0.180930055695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2840: real time      0.2862
  RMM-DIIS:  cpu time      1.1743: real time      1.1880
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6154: real time      1.6327

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1075822E-04  (-0.3615316E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9462463 magnetization 

  free energy =  -0.180930056771E+04  energy without entropy=  -0.180930056771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8034: real time      0.8093
    FORCOR:  cpu time      0.1244: real time      0.1249
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1809.30056771 eV

  energy  without entropy=    -1809.30056771  energy(sigma->0) =    -1809.30056771
 
 d Force = 0.1728693E-01[-0.369E-01, 0.715E-01]  d Energy = 0.1751770E-01-0.231E-03
 d Force =-0.1640392E+00[-0.423E+00, 0.947E-01]  d Ewald  =-0.1640286E+00-0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: 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     3.806650    1.103481
  FORCE total and by dimension   19.112851    3.176677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.300568  see above
  kinetic energy EKIN   =        11.111828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.188740 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2569: real time      0.2957
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135958.23 KBytes
  max/ min on nodes  :       7019.41       4301.12

    ORTHCH:  cpu time      0.2862: real time      0.2885
     LOOP+:  cpu time     11.6556: real time     11.7938


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7927: real time      3.8230
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9569: real time      3.9887

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2080260E-01  (-0.1295996E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9450299 magnetization 

  free energy =  -0.180932135955E+04  energy without entropy=  -0.180932135955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2931: real time      0.2954
  RMM-DIIS:  cpu time      1.4585: real time      1.4711
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9866: real time      2.0031

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1008437E-02  (-0.1156625E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9460539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6899
  0.6899

  free energy =  -0.180932236799E+04  energy without entropy=  -0.180932236799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.8080: real time      1.8267
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3222: real time      2.3449

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3020311E-03  (-0.3100996E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9466511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  0.7258  0.7258

  free energy =  -0.180932267002E+04  energy without entropy=  -0.180932267002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0657
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.1090: real time      1.1194
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5471: real time      1.5609

 eigenvalue-minimisations  :  1067
 total energy-change (2. order) :-0.2101893E-05  (-0.3159217E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9466511 magnetization 

  free energy =  -0.180932267212E+04  energy without entropy=  -0.180932267212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8253: real time      0.8311
    FORCOR:  cpu time      0.1238: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.32267212 eV

  energy  without entropy=    -1809.32267212  energy(sigma->0) =    -1809.32267212
 
 d Force = 0.2187374E-01[-0.328E-01, 0.766E-01]  d Energy = 0.2210441E-01-0.231E-03
 d Force =-0.1102999E+00[-0.371E+00, 0.151E+00]  d Ewald  =-0.1102989E+00-0.986E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.720568    1.102612
  FORCE total and by dimension   19.097797    3.256447
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.322672  see above
  kinetic energy EKIN   =        11.133617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.189056 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2563: real time      0.2957
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135947.51 KBytes
  max/ min on nodes  :       7019.49       4298.59

    ORTHCH:  cpu time      0.2857: real time      0.2878
     LOOP+:  cpu time     11.6205: real time     11.7592


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.5941: real time      3.6228
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0762: real time      0.0766
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7590: real time      3.7892

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2328908E-01  (-0.2075197E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9458238 magnetization 

  free energy =  -0.180934595910E+04  energy without entropy=  -0.180934595910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2914: real time      0.2936
  RMM-DIIS:  cpu time      1.4680: real time      1.4801
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9940: real time      2.0101

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1316685E-02  (-0.1427704E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9462470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825

  free energy =  -0.180934727579E+04  energy without entropy=  -0.180934727579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7691: real time      1.7880
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2842: real time      2.3071

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3749758E-03  (-0.3785090E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9464279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7352
  0.7352  0.7352

  free energy =  -0.180934765076E+04  energy without entropy=  -0.180934765076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2807: real time      0.2846
  RMM-DIIS:  cpu time      1.1855: real time      1.1962
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6390

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.1526373E-04  (-0.3709016E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9464279 magnetization 

  free energy =  -0.180934766603E+04  energy without entropy=  -0.180934766603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8037: real time      0.8097
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0778: real time      0.0782
    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  =     -1809.34766603 eV

  energy  without entropy=    -1809.34766603  energy(sigma->0) =    -1809.34766603
 
 d Force = 0.2479082E-01[-0.304E-01, 0.800E-01]  d Energy = 0.2499390E-01-0.203E-03
 d Force =-0.6394354E-01[-0.327E+00, 0.199E+00]  d Ewald  =-0.6393883E-01-0.471E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0974: real time      0.0980


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.606585    1.101290
  FORCE total and by dimension   19.074902    3.297430
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.347666  see above
  kinetic energy EKIN   =        11.158324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.189342 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3086: real time      0.3240
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135939.80 KBytes
  max/ min on nodes  :       7019.91       4299.05

    ORTHCH:  cpu time      0.2983: real time      0.3005
     LOOP+:  cpu time     11.5570: real time     11.6732


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8113: real time      3.8435
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0769: real time      0.0775
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9762: real time      4.0101

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2479285E-01  (-0.2266668E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9453452 magnetization 

  free energy =  -0.180937244361E+04  energy without entropy=  -0.180937244361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0994
    SETDIJ:  cpu time      0.0196: real time      0.0198
    EDDIAG:  cpu time      0.2912: real time      0.2935
  RMM-DIIS:  cpu time      1.4574: real time      1.4729
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0147: real time      2.0344

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1289425E-02  (-0.1406108E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9462845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

  free energy =  -0.180937373303E+04  energy without entropy=  -0.180937373303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.7336: real time      1.7489
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2502: real time      2.2696

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3520169E-03  (-0.3536862E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9468628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7074
  0.7074  0.7074

  free energy =  -0.180937408505E+04  energy without entropy=  -0.180937408505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0696
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      1.1828: real time      1.1934
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6266: real time      1.6408

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.1448439E-04  (-0.3725010E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9468628 magnetization 

  free energy =  -0.180937409954E+04  energy without entropy=  -0.180937409954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7996: real time      0.8056
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.37409954 eV

  energy  without entropy=    -1809.37409954  energy(sigma->0) =    -1809.37409954
 
 d Force = 0.2619260E-01[-0.293E-01, 0.817E-01]  d Energy = 0.2643351E-01-0.241E-03
 d Force =-0.2425609E-01[-0.288E+00, 0.240E+00]  d Ewald  =-0.2424935E-01-0.673E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.528898    1.099666
  FORCE total and by dimension   19.046782    3.294191
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.374100  see above
  kinetic energy EKIN   =        11.184438
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.189661 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2545: real time      0.2709
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135943.23 KBytes
  max/ min on nodes  :       7020.22       4295.91

    ORTHCH:  cpu time      0.2848: real time      0.2869
     LOOP+:  cpu time     11.6721: real time     11.7936


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8508: real time      3.8828
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0146: real time      4.0479

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2462710E-01  (-0.2266684E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9460447 magnetization 

  free energy =  -0.180939871215E+04  energy without entropy=  -0.180939871215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2902: real time      0.2927
  RMM-DIIS:  cpu time      1.5294: real time      1.5428
    ORTHCH:  cpu time      0.1402: real time      0.1415
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0776: real time      0.0782
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1266: real time      2.1452

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1378562E-02  (-0.1478629E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9465559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346

  free energy =  -0.180940009072E+04  energy without entropy=  -0.180940009072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.7279: real time      1.7428
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2433: real time      2.2623

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3847564E-03  (-0.3860360E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9467436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890  0.6890

  free energy =  -0.180940047547E+04  energy without entropy=  -0.180940047547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2830: real time      0.2852
  RMM-DIIS:  cpu time      1.1936: real time      1.2041
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6337: real time      1.6480

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2025666E-04  (-0.4061769E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9467436 magnetization 

  free energy =  -0.180940049573E+04  energy without entropy=  -0.180940049573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0755
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8005: real time      0.8067
    FORCOR:  cpu time      0.1254: real time      0.1261
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.40049573 eV

  energy  without entropy=    -1809.40049573  energy(sigma->0) =    -1809.40049573
 
 d Force = 0.2619915E-01[-0.297E-01, 0.821E-01]  d Energy = 0.2639619E-01-0.197E-03
 d Force = 0.9748769E-02[-0.255E+00, 0.274E+00]  d Ewald  = 0.9755366E-02-0.660E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0941


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.490077    1.098177
  FORCE total and by dimension   19.020986    3.247813
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.400496  see above
  kinetic energy EKIN   =        11.210575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.189920 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2551: real time      0.3047
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135954.41 KBytes
  max/ min on nodes  :       7019.55       4296.57

    ORTHCH:  cpu time      0.2861: real time      0.2883
     LOOP+:  cpu time     11.8252: real time     11.9752


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time      3.7665: real time      3.7987
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9281: real time      3.9618

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2347433E-01  (-0.2162880E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9459140 magnetization 

  free energy =  -0.180942394981E+04  energy without entropy=  -0.180942394981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2947: real time      0.2972
  RMM-DIIS:  cpu time      1.4940: real time      1.5070
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0227: real time      2.0398

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1298114E-02  (-0.1425585E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9467961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.180942524792E+04  energy without entropy=  -0.180942524792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.7356: real time      1.7511
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2520: real time      2.2717

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3689407E-03  (-0.3735222E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9473271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  0.7680  0.7680

  free energy =  -0.180942561686E+04  energy without entropy=  -0.180942561686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0184: real time      0.0194
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.1942: real time      1.2049
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6325: real time      1.6478

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1118433E-04  (-0.3925821E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9473271 magnetization 

  free energy =  -0.180942562804E+04  energy without entropy=  -0.180942562804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7999: real time      0.8057
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.42562804 eV

  energy  without entropy=    -1809.42562804  energy(sigma->0) =    -1809.42562804
 
 d Force = 0.2491207E-01[-0.314E-01, 0.812E-01]  d Energy = 0.2513232E-01-0.220E-03
 d Force = 0.3970757E-01[-0.225E+00, 0.304E+00]  d Ewald  = 0.3972837E-01-0.208E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.1062


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.411924    1.096737
  FORCE total and by dimension   18.996034    3.157800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.425628  see above
  kinetic energy EKIN   =        11.235443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.190185 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   288.173
 mean temperature <T/S>/<1/S>  :   288.173

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2679: real time      0.3072
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135942.39 KBytes
  max/ min on nodes  :       7019.05       4296.38

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.6314: real time     11.7862


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.8123: real time      3.8437
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9761: real time      4.0090

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2115352E-01  (-0.1816616E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9468284 magnetization 

  free energy =  -0.180944677038E+04  energy without entropy=  -0.180944677038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0702
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2911: real time      0.2934
  RMM-DIIS:  cpu time      1.4732: real time      1.4860
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9980: real time      2.0183

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1317427E-02  (-0.1418345E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9471365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.180944808780E+04  energy without entropy=  -0.180944808780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.7352: real time      1.7502
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2525: real time      2.2715

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3745328E-03  (-0.3754076E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9472682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313  0.7313

  free energy =  -0.180944846234E+04  energy without entropy=  -0.180944846234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2818: real time      0.2840
  RMM-DIIS:  cpu time      1.2123: real time      1.2232
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6519: real time      1.6664

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.1725261E-04  (-0.3695272E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9472682 magnetization 

  free energy =  -0.180944847959E+04  energy without entropy=  -0.180944847959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8032: real time      0.8092
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1809.44847959 eV

  energy  without entropy=    -1809.44847959  energy(sigma->0) =    -1809.44847959
 
 d Force = 0.2261608E-01[-0.340E-01, 0.792E-01]  d Energy = 0.2285154E-01-0.235E-03
 d Force = 0.6715960E-01[-0.197E+00, 0.331E+00]  d Ewald  = 0.6718891E-01-0.293E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.1008


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.301663    1.095655
  FORCE total and by dimension   18.977297    3.028793
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.448480  see above
  kinetic energy EKIN   =        11.258037
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.190442 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2557: real time      0.2911
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135931.16 KBytes
  max/ min on nodes  :       7016.67       4296.06

    ORTHCH:  cpu time      0.2847: real time      0.2869
     LOOP+:  cpu time     11.6619: real time     11.8075


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0989: real time      0.0999
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.6917: real time      3.7231
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8865: real time      3.9196

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1832873E-01  (-0.1858915E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9463528 magnetization 

  free energy =  -0.180946679106E+04  energy without entropy=  -0.180946679106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4582: real time      1.4707
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9819: real time      1.9983

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1311942E-02  (-0.1377623E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9472806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.6509

  free energy =  -0.180946810301E+04  energy without entropy=  -0.180946810301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.7765: real time      1.7938
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2926: real time      2.3142

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3597613E-03  (-0.3611438E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9478139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480  0.6480

  free energy =  -0.180946846277E+04  energy without entropy=  -0.180946846277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0660
    SETDIJ:  cpu time      0.0187: real time      0.0192
    EDDIAG:  cpu time      0.2846: real time      0.2869
  RMM-DIIS:  cpu time      1.1558: real time      1.1660
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5966: real time      1.6110

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.2038778E-04  (-0.3532496E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9478139 magnetization 

  free energy =  -0.180946848316E+04  energy without entropy=  -0.180946848316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8014: real time      0.8071
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.46848316 eV

  energy  without entropy=    -1809.46848316  energy(sigma->0) =    -1809.46848316
 
 d Force = 0.1973194E-01[-0.370E-01, 0.765E-01]  d Energy = 0.2000357E-01-0.272E-03
 d Force = 0.9385497E-01[-0.169E+00, 0.357E+00]  d Ewald  = 0.9390474E-01-0.498E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: 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     3.465996    1.094972
  FORCE total and by dimension   18.965472    2.869247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.468483  see above
  kinetic energy EKIN   =        11.277772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.190711 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2582: real time      0.2933
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135927.98 KBytes
  max/ min on nodes  :       7014.66       4293.40

    ORTHCH:  cpu time      0.2863: real time      0.2884
     LOOP+:  cpu time     11.5464: real time     11.6895


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0190
     EDDAV:  cpu time      3.7711: real time      3.8014
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9342: real time      3.9661

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1531495E-01  (-0.2086898E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9475064 magnetization 

  free energy =  -0.180948377772E+04  energy without entropy=  -0.180948377772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3473: real time      0.3519
  RMM-DIIS:  cpu time      1.4695: real time      1.4820
    ORTHCH:  cpu time      0.0691: real time      0.0696
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0510: real time      2.0699

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1253761E-02  (-0.1324678E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9477548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510

  free energy =  -0.180948503148E+04  energy without entropy=  -0.180948503148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0943
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2820: real time      0.2842
  RMM-DIIS:  cpu time      1.7371: real time      1.7523
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2808: real time      2.3002

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3434530E-03  (-0.3442056E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9478145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6318
  0.6318  0.6318

  free energy =  -0.180948537493E+04  energy without entropy=  -0.180948537493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.2155: real time      1.2256
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6545: real time      1.6681

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.1984772E-04  (-0.3426107E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9478145 magnetization 

  free energy =  -0.180948539478E+04  energy without entropy=  -0.180948539478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8115: real time      0.8176
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0019: real time      0.0019
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.48539478 eV

  energy  without entropy=    -1809.48539478  energy(sigma->0) =    -1809.48539478
 
 d Force = 0.1667556E-01[-0.401E-01, 0.735E-01]  d Energy = 0.1691163E-01-0.236E-03
 d Force = 0.1211287E+00[-0.141E+00, 0.383E+00]  d Ewald  = 0.1211963E+00-0.676E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.641865    1.094851
  FORCE total and by dimension   18.963370    2.677007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.485395  see above
  kinetic energy EKIN   =        11.294476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.190918 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2535: real time      0.2935
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135923.20 KBytes
  max/ min on nodes  :       7013.73       4292.30

    ORTHCH:  cpu time      0.2875: real time      0.2896
     LOOP+:  cpu time     11.7185: real time     11.8579


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7994: real time      3.8307
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9640: real time      3.9968

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1228041E-01  (-0.2091839E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9472775 magnetization 

  free energy =  -0.180949765534E+04  energy without entropy=  -0.180949765534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4683: real time      1.4811
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9916: real time      2.0086

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1384535E-02  (-0.1481853E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9480937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.180949903988E+04  energy without entropy=  -0.180949903988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.7662: real time      1.7813
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2827: real time      2.3019

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3806357E-03  (-0.3852243E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9485412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6741
  0.6741  0.6741

  free energy =  -0.180949942051E+04  energy without entropy=  -0.180949942051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2829: real time      0.2851
  RMM-DIIS:  cpu time      1.1723: real time      1.1831
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6123: real time      1.6265

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.1720923E-04  (-0.3875374E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9485412 magnetization 

  free energy =  -0.180949943772E+04  energy without entropy=  -0.180949943772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0758
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8010: real time      0.8068
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.49943772 eV

  energy  without entropy=    -1809.49943772  energy(sigma->0) =    -1809.49943772
 
 d Force = 0.1380696E-01[-0.430E-01, 0.706E-01]  d Energy = 0.1404294E-01-0.236E-03
 d Force = 0.1502688E+00[-0.110E+00, 0.411E+00]  d Ewald  = 0.1503558E+00-0.870E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.788058    1.095038
  FORCE total and by dimension   18.966612    2.726865
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.499438  see above
  kinetic energy EKIN   =        11.308331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.191106 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2578: real time      0.3025
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135922.46 KBytes
  max/ min on nodes  :       7009.69       4294.32

    ORTHCH:  cpu time      0.2872: real time      0.2893
     LOOP+:  cpu time     11.6382: real time     11.7823


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0688
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7000: real time      3.7338
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8663: real time      3.9017

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9803134E-02  (-0.2652049E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9485767 magnetization 

  free energy =  -0.180950922365E+04  energy without entropy=  -0.180950922365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0895
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2933: real time      0.2957
  RMM-DIIS:  cpu time      1.4655: real time      1.4775
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0150: real time      2.0311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1427902E-02  (-0.1559551E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9484420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6425
  0.6425

  free energy =  -0.180951065155E+04  energy without entropy=  -0.180951065155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.8484: real time      1.8634
    ORTHCH:  cpu time      0.0696: real time      0.0700
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0738: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3660: real time      2.3861

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3822007E-03  (-0.3845424E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9482429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  0.7715  0.7715

  free energy =  -0.180951103375E+04  energy without entropy=  -0.180951103375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.2122: real time      1.2232
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6514: real time      1.6660

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1267358E-04  (-0.4216185E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9482429 magnetization 

  free energy =  -0.180951104642E+04  energy without entropy=  -0.180951104642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8019: real time      0.8080
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1809.51104642 eV

  energy  without entropy=    -1809.51104642  energy(sigma->0) =    -1809.51104642
 
 d Force = 0.1143913E-01[-0.452E-01, 0.681E-01]  d Energy = 0.1160870E-01-0.170E-03
 d Force = 0.1818341E+00[-0.767E-01, 0.440E+00]  d Ewald  = 0.1819433E+00-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.900351    1.095499
  FORCE total and by dimension   18.974601    2.816275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.511046  see above
  kinetic energy EKIN   =        11.319833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.191213 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2551: real time      0.2995
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135914.19 KBytes
  max/ min on nodes  :       7006.93       4293.63

    ORTHCH:  cpu time      0.2850: real time      0.2873
     LOOP+:  cpu time     11.6827: real time     11.8288


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time      3.7735: real time      3.8054
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9380: real time      3.9714

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8138978E-02  (-0.1940847E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9476224 magnetization 

  free energy =  -0.180951917273E+04  energy without entropy=  -0.180951917273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4790: real time      1.4916
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0016: real time      2.0181

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1555742E-02  (-0.1676258E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9484155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6318
  0.6318

  free energy =  -0.180952072847E+04  energy without entropy=  -0.180952072847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0705
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2825: real time      0.2847
  RMM-DIIS:  cpu time      1.7312: real time      1.7463
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2472: real time      2.2698

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4498130E-03  (-0.4508869E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9489363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7471
  0.7471  0.7471

  free energy =  -0.180952117828E+04  energy without entropy=  -0.180952117828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.2238: real time      1.2346
    ORTHCH:  cpu time      0.1248: real time      0.1254
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.7216: real time      1.7362

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2067482E-04  (-0.4413555E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9489363 magnetization 

  free energy =  -0.180952119896E+04  energy without entropy=  -0.180952119896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0891: real time      0.0896
    FORLOC:  cpu time      0.0680: real time      0.0682
    FORNL :  cpu time      0.8000: real time      0.8055
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.52119896 eV

  energy  without entropy=    -1809.52119896  energy(sigma->0) =    -1809.52119896
 
 d Force = 0.9938903E-02[-0.465E-01, 0.664E-01]  d Energy = 0.1015253E-01-0.214E-03
 d Force = 0.2159999E+00[-0.408E-01, 0.473E+00]  d Ewald  = 0.2161279E+00-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.972924    1.096175
  FORCE total and by dimension   18.986305    2.873485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.521199  see above
  kinetic energy EKIN   =        11.329843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.191356 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.5140: real time      0.5315
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135915.21 KBytes
  max/ min on nodes  :       7005.46       4292.36

    ORTHCH:  cpu time      1.0339: real time      1.0408
     LOOP+:  cpu time     12.7335: real time     12.8581


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1162
    SETDIJ:  cpu time      0.0190: real time      0.0203
     EDDAV:  cpu time      3.7136: real time      3.7467
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9228: real time      3.9625

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7461392E-02  (-0.2714759E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9488781 magnetization 

  free energy =  -0.180952863967E+04  energy without entropy=  -0.180952863967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2908: real time      0.2930
  RMM-DIIS:  cpu time      1.4854: real time      1.4979
    ORTHCH:  cpu time      0.0722: real time      0.0727
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0122: real time      2.0286

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1595915E-02  (-0.1700020E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9487380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.180953023559E+04  energy without entropy=  -0.180953023559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2825: real time      0.2847
  RMM-DIIS:  cpu time      1.7801: real time      1.7992
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2956: real time      2.3185

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4486499E-03  (-0.4472795E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9485217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205  0.7205

  free energy =  -0.180953068424E+04  energy without entropy=  -0.180953068424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2853
  RMM-DIIS:  cpu time      1.2028: real time      1.2135
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6410: real time      1.6561

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2283083E-04  (-0.4445488E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9485217 magnetization 

  free energy =  -0.180953070707E+04  energy without entropy=  -0.180953070707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0751
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8007: real time      0.8068
    FORCOR:  cpu time      0.1228: real time      0.1234
    FORHAR:  cpu time      0.0598: real time      0.0601
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.53070707 eV

  energy  without entropy=    -1809.53070707  energy(sigma->0) =    -1809.53070707
 
 d Force = 0.9298822E-02[-0.471E-01, 0.657E-01]  d Energy = 0.9508112E-02-0.209E-03
 d Force = 0.2520312E+00[-0.332E-02, 0.507E+00]  d Ewald  = 0.2521700E+00-0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.1009


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.000649    1.096946
  FORCE total and by dimension   18.999657    2.896516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.530707  see above
  kinetic energy EKIN   =        11.339214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.191493 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2555: real time      0.2895
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135907.02 KBytes
  max/ min on nodes  :       7005.91       4291.25

    ORTHCH:  cpu time      0.2861: real time      0.2884
     LOOP+:  cpu time     11.6530: real time     11.8086


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.8186: real time      3.8494
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0945: real time      0.0950
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.0030: real time      4.0355

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7775744E-02  (-0.2558195E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9476057 magnetization 

  free energy =  -0.180953845998E+04  energy without entropy=  -0.180953845998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0891
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2956: real time      0.2981
  RMM-DIIS:  cpu time      1.4594: real time      1.4719
    ORTHCH:  cpu time      0.0726: real time      0.0730
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0127: real time      2.0294

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1414212E-02  (-0.1496729E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9482594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6872
  0.6872

  free energy =  -0.180953987419E+04  energy without entropy=  -0.180953987419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0961: real time      0.0969
    SETDIJ:  cpu time      0.0185: real time      0.0185
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.7332: real time      1.7485
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2791: real time      2.2984

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3869198E-03  (-0.3824372E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9486851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7047
  0.7047  0.7047

  free energy =  -0.180954026111E+04  energy without entropy=  -0.180954026111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3232: real time      0.3259
  RMM-DIIS:  cpu time      1.2433: real time      1.2544
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7237: real time      1.7389

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2439041E-04  (-0.3853083E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9486851 magnetization 

  free energy =  -0.180954028550E+04  energy without entropy=  -0.180954028550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8072: real time      0.8129
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.54028550 eV

  energy  without entropy=    -1809.54028550  energy(sigma->0) =    -1809.54028550
 
 d Force = 0.9371761E-02[-0.469E-01, 0.657E-01]  d Energy = 0.9578436E-02-0.207E-03
 d Force = 0.2888847E+00[ 0.346E-01, 0.543E+00]  d Ewald  = 0.2890436E+00-0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.1024


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.977609    1.097377
  FORCE total and by dimension   19.007121    2.877933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.540286  see above
  kinetic energy EKIN   =        11.348649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.191636 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2766: real time      0.3112
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135906.30 KBytes
  max/ min on nodes  :       7005.29       4289.17

    ORTHCH:  cpu time      0.5367: real time      0.5397
     LOOP+:  cpu time     12.0803: real time     12.2261


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      4.5557: real time      4.5879
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.7223: real time      4.7558

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.8591223E-02  (-0.2592318E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9482097 magnetization 

  free energy =  -0.180954885234E+04  energy without entropy=  -0.180954885234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2915: real time      0.2937
  RMM-DIIS:  cpu time      1.5236: real time      1.5637
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0511: real time      2.0952

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1478848E-02  (-0.1555182E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9480618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843

  free energy =  -0.180955033119E+04  energy without entropy=  -0.180955033119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.7160: real time      1.7308
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2318: real time      2.2506

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3865408E-03  (-0.3822945E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9478977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623  0.6623

  free energy =  -0.180955071773E+04  energy without entropy=  -0.180955071773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.2135: real time      1.2239
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6507: real time      1.6648

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2704703E-04  (-0.4052819E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9478977 magnetization 

  free energy =  -0.180955074477E+04  energy without entropy=  -0.180955074477E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8030: real time      0.8091
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0618: real time      0.0621
    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  =     -1809.55074477 eV

  energy  without entropy=    -1809.55074477  energy(sigma->0) =    -1809.55074477
 
 d Force = 0.1019096E-01[-0.459E-01, 0.663E-01]  d Energy = 0.1045927E-01-0.268E-03
 d Force = 0.3247144E+00[ 0.711E-01, 0.578E+00]  d Ewald  = 0.3248744E+00-0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.904224    1.097660
  FORCE total and by dimension   19.012035    2.819806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.550745  see above
  kinetic energy EKIN   =        11.358893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.191851 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2558: real time      0.2969
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135908.06 KBytes
  max/ min on nodes  :       7003.79       4288.60

    ORTHCH:  cpu time      0.2848: real time      0.2872
     LOOP+:  cpu time     12.4428: real time     12.6096


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.7299: real time      3.7613
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8958: real time      3.9287

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.9622330E-02  (-0.2281935E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9462049 magnetization 

  free energy =  -0.180956034006E+04  energy without entropy=  -0.180956034006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0953
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2917: real time      0.2939
  RMM-DIIS:  cpu time      1.5393: real time      1.5521
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0941: real time      2.1109

 eigenvalue-minimisations  :  1539
 total energy-change (2. order) :-0.1747989E-02  (-0.1805668E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9472383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  0.6168

  free energy =  -0.180956208804E+04  energy without entropy=  -0.180956208804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2801: real time      0.2824
  RMM-DIIS:  cpu time      1.7409: real time      1.7563
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2543: real time      2.2736

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4761556E-03  (-0.4724667E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9477433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  0.6285  0.6285

  free energy =  -0.180956256420E+04  energy without entropy=  -0.180956256420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.1982: real time      1.2085
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6385: real time      1.6523

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.3412690E-04  (-0.4385999E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9477433 magnetization 

  free energy =  -0.180956259833E+04  energy without entropy=  -0.180956259833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7972: real time      0.8030
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.56259833 eV

  energy  without entropy=    -1809.56259833  energy(sigma->0) =    -1809.56259833
 
 d Force = 0.1165606E-01[-0.444E-01, 0.677E-01]  d Energy = 0.1185355E-01-0.197E-03
 d Force = 0.3575216E+00[ 0.104E+00, 0.611E+00]  d Ewald  = 0.3576912E+00-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: 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     3.781383    1.097624
  FORCE total and by dimension   19.011411    2.720659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.562598  see above
  kinetic energy EKIN   =        11.370589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.192009 eV

  maximum distance moved by ions :      0.99E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   292.907
 mean temperature <T/S>/<1/S>  :   292.907

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2646: real time      0.3106
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135905.27 KBytes
  max/ min on nodes  :       7003.04       4285.20

    ORTHCH:  cpu time      0.2841: real time      0.2862
     LOOP+:  cpu time     11.6684: real time     11.8120


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7412: real time      3.7714
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.9044: real time      3.9360

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1148655E-01  (-0.2863046E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9468435 magnetization 

  free energy =  -0.180957405075E+04  energy without entropy=  -0.180957405075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3065: real time      0.3089
  RMM-DIIS:  cpu time      1.4762: real time      1.4895
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0169: real time      2.0344

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1715824E-02  (-0.1808062E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9467462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.180957576658E+04  energy without entropy=  -0.180957576658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0715
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2806: real time      0.2829
  RMM-DIIS:  cpu time      1.7358: real time      1.7506
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2509: real time      2.2739

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4871957E-03  (-0.4844083E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9465253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659  0.6659

  free energy =  -0.180957625377E+04  energy without entropy=  -0.180957625377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.4004: real time      0.4030
  RMM-DIIS:  cpu time      1.2323: real time      1.2432
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7895: real time      1.8043

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2659668E-04  (-0.4720571E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9465253 magnetization 

  free energy =  -0.180957628037E+04  energy without entropy=  -0.180957628037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8031: real time      0.8092
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.57628037 eV

  energy  without entropy=    -1809.57628037  energy(sigma->0) =    -1809.57628037
 
 d Force = 0.1341080E-01[-0.428E-01, 0.696E-01]  d Energy = 0.1368204E-01-0.271E-03
 d Force = 0.3850296E+00[ 0.131E+00, 0.639E+00]  d Ewald  = 0.3851952E+00-0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0917


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.614367    1.097348
  FORCE total and by dimension   19.006633    2.802502
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.576280  see above
  kinetic energy EKIN   =        11.384027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.192253 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2548: real time      0.2747
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135910.69 KBytes
  max/ min on nodes  :       7003.00       4285.98

    ORTHCH:  cpu time      0.3310: real time      0.3335
     LOOP+:  cpu time     11.7877: real time     11.9114


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6366: real time      3.6677
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7997: real time      3.8322

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1346525E-01  (-0.3043496E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9451652 magnetization 

  free energy =  -0.180958971902E+04  energy without entropy=  -0.180958971902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0194: real time      0.0196
    EDDIAG:  cpu time      0.2932: real time      0.2956
  RMM-DIIS:  cpu time      1.4696: real time      1.4822
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9955: real time      2.0123

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1485062E-02  (-0.1583321E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9458115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  0.6141

  free energy =  -0.180959120408E+04  energy without entropy=  -0.180959120408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.7577: real time      1.7749
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2726: real time      2.2938

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4062331E-03  (-0.4038373E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9461793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7519
  0.7519  0.7519

  free energy =  -0.180959161031E+04  energy without entropy=  -0.180959161031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2839: real time      0.2872
  RMM-DIIS:  cpu time      1.2019: real time      1.2127
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6433: real time      1.6586

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2316070E-04  (-0.4295248E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9461793 magnetization 

  free energy =  -0.180959163347E+04  energy without entropy=  -0.180959163347E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7986: real time      0.8046
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.59163347 eV

  energy  without entropy=    -1809.59163347  energy(sigma->0) =    -1809.59163347
 
 d Force = 0.1509840E-01[-0.413E-01, 0.714E-01]  d Energy = 0.1535310E-01-0.255E-03
 d Force = 0.4050915E+00[ 0.150E+00, 0.660E+00]  d Ewald  = 0.4052562E+00-0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.411007    1.096913
  FORCE total and by dimension   18.999094    2.886594
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.591633  see above
  kinetic energy EKIN   =        11.399141
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.192492 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2558: real time      0.2991
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135918.85 KBytes
  max/ min on nodes  :       7001.30       4289.18

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     11.4914: real time     11.6367


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0940
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8422: real time      3.8734
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0317: real time      4.0643

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1502641E-01  (-0.1955998E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9452472 magnetization 

  free energy =  -0.180960663672E+04  energy without entropy=  -0.180960663672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0677
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2892: real time      0.2914
  RMM-DIIS:  cpu time      1.4608: real time      1.4733
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9860: real time      2.0025

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1348270E-02  (-0.1463152E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9449309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.180960798499E+04  energy without entropy=  -0.180960798499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0948
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2811: real time      0.2835
  RMM-DIIS:  cpu time      1.7483: real time      1.7635
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2903: real time      2.3098

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3863740E-03  (-0.3878894E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9446415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7263
  0.7263  0.7263

  free energy =  -0.180960837136E+04  energy without entropy=  -0.180960837136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3601: real time      0.3627
  RMM-DIIS:  cpu time      1.2071: real time      1.2178
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7241: real time      1.7387

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.1453426E-04  (-0.3982925E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9446415 magnetization 

  free energy =  -0.180960838590E+04  energy without entropy=  -0.180960838590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8055: real time      0.8116
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0606: real time      0.0610
    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  =     -1809.60838590 eV

  energy  without entropy=    -1809.60838590  energy(sigma->0) =    -1809.60838590
 
 d Force = 0.1650437E-01[-0.401E-01, 0.731E-01]  d Energy = 0.1675242E-01-0.248E-03
 d Force = 0.4156836E+00[ 0.160E+00, 0.672E+00]  d Ewald  = 0.4158415E+00-0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.176557    1.096427
  FORCE total and by dimension   18.990674    2.910217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.608386  see above
  kinetic energy EKIN   =        11.415654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.192732 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2547: real time      0.2968
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135921.47 KBytes
  max/ min on nodes  :       7002.25       4289.63

    ORTHCH:  cpu time      0.2895: real time      0.2918
     LOOP+:  cpu time     11.8236: real time     11.9643


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0661
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.8012: real time      3.8329
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9638: real time      3.9970

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1611110E-01  (-0.2278407E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9429574 magnetization 

  free energy =  -0.180962448246E+04  energy without entropy=  -0.180962448246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0702
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2888: real time      0.2910
  RMM-DIIS:  cpu time      1.4613: real time      1.4740
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9870: real time      2.0038

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1287990E-02  (-0.1371343E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9434428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.180962577045E+04  energy without entropy=  -0.180962577045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.3071: real time      0.3342
  RMM-DIIS:  cpu time      1.7631: real time      1.7783
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3033: real time      2.3472

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3483340E-03  (-0.3471796E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9437993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  0.7270  0.7270

  free energy =  -0.180962611878E+04  energy without entropy=  -0.180962611878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.1811: real time      1.1916
    ORTHCH:  cpu time      0.0713: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6208: real time      1.6351

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1984221E-04  (-0.3661386E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9437993 magnetization 

  free energy =  -0.180962613863E+04  energy without entropy=  -0.180962613863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.7998: real time      0.8056
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1809.62613863 eV

  energy  without entropy=    -1809.62613863  energy(sigma->0) =    -1809.62613863
 
 d Force = 0.1746785E-01[-0.394E-01, 0.743E-01]  d Energy = 0.1775273E-01-0.285E-03
 d Force = 0.4151620E+00[ 0.158E+00, 0.673E+00]  d Ewald  = 0.4153094E+00-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.926399    1.096008
  FORCE total and by dimension   18.983423    2.870974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.626139  see above
  kinetic energy EKIN   =        11.433128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.193010 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2555: real time      0.3060
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135931.58 KBytes
  max/ min on nodes  :       6999.64       4291.33

    ORTHCH:  cpu time      0.2870: real time      0.2892
     LOOP+:  cpu time     11.6568: real time     11.8306


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0700
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6942: real time      3.7248
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.8609: real time      3.8930

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1669614E-01  (-0.1839544E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9424335 magnetization 

  free energy =  -0.180964281492E+04  energy without entropy=  -0.180964281492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.4604: real time      1.4730
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9839: real time      2.0006

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1270614E-02  (-0.1361059E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9422144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.180964408553E+04  energy without entropy=  -0.180964408553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0968: real time      0.0977
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3183: real time      0.3207
  RMM-DIIS:  cpu time      1.7190: real time      1.7339
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3025: real time      2.3217

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3434743E-03  (-0.3422274E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9419878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901  0.6901

  free energy =  -0.180964442901E+04  energy without entropy=  -0.180964442901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2804: real time      0.2826
  RMM-DIIS:  cpu time      1.1627: real time      1.1736
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6006: real time      1.6150

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.1892049E-04  (-0.3525049E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9419878 magnetization 

  free energy =  -0.180964444793E+04  energy without entropy=  -0.180964444793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.7955: real time      0.8015
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.64444793 eV

  energy  without entropy=    -1809.64444793  energy(sigma->0) =    -1809.64444793
 
 d Force = 0.1806858E-01[-0.389E-01, 0.751E-01]  d Energy = 0.1830930E-01-0.241E-03
 d Force = 0.4024869E+00[ 0.143E+00, 0.662E+00]  d Ewald  = 0.4026262E+00-0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.773710    1.095774
  FORCE total and by dimension   18.979357    2.770420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.644448  see above
  kinetic energy EKIN   =        11.451206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.193242 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2564: real time      0.3001
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135926.01 KBytes
  max/ min on nodes  :       7000.34       4290.45

    ORTHCH:  cpu time      0.2838: real time      0.2860
     LOOP+:  cpu time     11.5239: real time     11.6650


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.8305: real time      3.8622
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9954: real time      4.0286

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1668124E-01  (-0.1752184E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9399133 magnetization 

  free energy =  -0.180966111025E+04  energy without entropy=  -0.180966111025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2902: real time      0.2928
  RMM-DIIS:  cpu time      1.4714: real time      1.4840
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9952: real time      2.0123

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1434763E-02  (-0.1497060E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9405992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  0.6658

  free energy =  -0.180966254501E+04  energy without entropy=  -0.180966254501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2846
  RMM-DIIS:  cpu time      1.7339: real time      1.7492
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2498: real time      2.2699

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4027014E-03  (-0.4045971E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9409617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254  0.6254

  free energy =  -0.180966294771E+04  energy without entropy=  -0.180966294771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.1024
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2808: real time      0.2830
  RMM-DIIS:  cpu time      1.2276: real time      1.2382
    ORTHCH:  cpu time      0.0858: real time      0.0863
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6839: real time      1.7308

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.2512840E-04  (-0.3666846E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9409617 magnetization 

  free energy =  -0.180966297284E+04  energy without entropy=  -0.180966297284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7984: real time      0.8041
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.66297284 eV

  energy  without entropy=    -1809.66297284  energy(sigma->0) =    -1809.66297284
 
 d Force = 0.1824492E-01[-0.391E-01, 0.756E-01]  d Energy = 0.1852491E-01-0.280E-03
 d Force = 0.3772586E+00[ 0.116E+00, 0.638E+00]  d Ewald  = 0.3773917E+00-0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.615433    1.096011
  FORCE total and by dimension   18.983463    2.611099
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.662973  see above
  kinetic energy EKIN   =        11.469472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.193501 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2611: real time      0.2772
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135923.98 KBytes
  max/ min on nodes  :       6998.72       4291.62

    ORTHCH:  cpu time      0.2867: real time      0.2888
     LOOP+:  cpu time     11.7101: real time     11.8589


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6911: real time      3.7218
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8565: real time      3.8887

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1667465E-01  (-0.2182760E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9393416 magnetization 

  free energy =  -0.180967962236E+04  energy without entropy=  -0.180967962236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2899: real time      0.2923
  RMM-DIIS:  cpu time      1.4658: real time      1.4783
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0753: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9896: real time      2.0064

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1395027E-02  (-0.1473179E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9391349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176

  free energy =  -0.180968101739E+04  energy without entropy=  -0.180968101739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2820: real time      0.2845
  RMM-DIIS:  cpu time      1.7277: real time      1.7424
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2438: real time      2.2626

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3692491E-03  (-0.3731944E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9389595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288  0.6288

  free energy =  -0.180968138664E+04  energy without entropy=  -0.180968138664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.3483: real time      0.3510
  RMM-DIIS:  cpu time      1.1836: real time      1.1955
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6891: real time      1.7050

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1857361E-04  (-0.3776547E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9389595 magnetization 

  free energy =  -0.180968140521E+04  energy without entropy=  -0.180968140521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0754: real time      0.0759
    FORLOC:  cpu time      0.0470: real time      0.0472
    FORNL :  cpu time      0.8026: real time      0.8087
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1809.68140521 eV

  energy  without entropy=    -1809.68140521  energy(sigma->0) =    -1809.68140521
 
 d Force = 0.1812625E-01[-0.393E-01, 0.756E-01]  d Energy = 0.1843237E-01-0.306E-03
 d Force = 0.3397787E+00[ 0.776E-01, 0.602E+00]  d Ewald  = 0.3398936E+00-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.646218    1.096754
  FORCE total and by dimension   18.996334    2.538715
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.681405  see above
  kinetic energy EKIN   =        11.487631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.193774 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2541: real time      0.2963
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135919.21 KBytes
  max/ min on nodes  :       6998.04       4291.69

    ORTHCH:  cpu time      0.2858: real time      0.2881
     LOOP+:  cpu time     11.5613: real time     11.7028


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8236: real time      3.8563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9876: real time      4.0218

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1666284E-01  (-0.2148543E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9369507 magnetization 

  free energy =  -0.180969804948E+04  energy without entropy=  -0.180969804948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0682
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3475: real time      0.3500
  RMM-DIIS:  cpu time      1.5227: real time      1.5357
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1039: real time      2.1219

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1320243E-02  (-0.1438465E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9375439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172

  free energy =  -0.180969936972E+04  energy without entropy=  -0.180969936972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0186: real time      0.0186
    EDDIAG:  cpu time      0.2876: real time      0.2898
  RMM-DIIS:  cpu time      1.7239: real time      1.7389
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2463: real time      2.2652

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3508275E-03  (-0.3553509E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9379223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  0.7486  0.7486

  free energy =  -0.180969972055E+04  energy without entropy=  -0.180969972055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0955
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2925: real time      0.2950
  RMM-DIIS:  cpu time      1.1788: real time      1.1893
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6567: real time      1.6709

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.9992385E-05  (-0.3839739E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9379223 magnetization 

  free energy =  -0.180969973054E+04  energy without entropy=  -0.180969973054E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7990: real time      0.8046
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0022: real time      0.0023
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.69973054 eV

  energy  without entropy=    -1809.69973054  energy(sigma->0) =    -1809.69973054
 
 d Force = 0.1803059E-01[-0.396E-01, 0.756E-01]  d Energy = 0.1832533E-01-0.295E-03
 d Force = 0.2910752E+00[ 0.279E-01, 0.554E+00]  d Ewald  = 0.2911866E+00-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     2.690392    1.098012
  FORCE total and by dimension   19.018131    2.585224
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.699731  see above
  kinetic energy EKIN   =        11.505711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.194020 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2680: real time      0.3082
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135923.62 KBytes
  max/ min on nodes  :       6998.42       4292.68

    ORTHCH:  cpu time      0.2865: real time      0.2887
     LOOP+:  cpu time     11.7881: real time     11.9330


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6279: real time      3.6580
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.7921: real time      3.8236

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1692810E-01  (-0.1986517E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9369973 magnetization 

  free energy =  -0.180971664865E+04  energy without entropy=  -0.180971664865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0966
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.4230: real time      0.4257
  RMM-DIIS:  cpu time      1.4588: real time      1.4714
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0771
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1463: real time      2.1649

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1348339E-02  (-0.1509907E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9364353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365

  free energy =  -0.180971799699E+04  energy without entropy=  -0.180971799699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.7717: real time      1.7871
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2860: real time      2.3055

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3650563E-03  (-0.3710660E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9359721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  0.8071  0.8071

  free energy =  -0.180971836204E+04  energy without entropy=  -0.180971836204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.2055: real time      1.2157
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6434: real time      1.6573

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.5856549E-05  (-0.4412542E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9359721 magnetization 

  free energy =  -0.180971836790E+04  energy without entropy=  -0.180971836790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8013: real time      0.8073
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1809.71836790 eV

  energy  without entropy=    -1809.71836790  energy(sigma->0) =    -1809.71836790
 
 d Force = 0.1833005E-01[-0.391E-01, 0.758E-01]  d Energy = 0.1863736E-01-0.307E-03
 d Force = 0.2327840E+00[-0.309E-01, 0.497E+00]  d Ewald  = 0.2328874E+00-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.1047


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.726649    1.099910
  FORCE total and by dimension   19.050995    2.612377
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.718368  see above
  kinetic energy EKIN   =        11.524106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.194261 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2545: real time      0.2900
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135933.01 KBytes
  max/ min on nodes  :       6996.88       4291.87

    ORTHCH:  cpu time      0.2889: real time      0.2913
     LOOP+:  cpu time     11.6537: real time     11.8007


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.7457: real time      3.7778
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9122: real time      3.9458

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1731610E-01  (-0.1943819E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9341538 magnetization 

  free energy =  -0.180973567814E+04  energy without entropy=  -0.180973567814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2891: real time      0.2913
  RMM-DIIS:  cpu time      1.4857: real time      1.4986
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0089: real time      2.0258

 eigenvalue-minimisations  :  1532
 total energy-change (2. order) :-0.1688464E-02  (-0.1809856E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9346221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156

  free energy =  -0.180973736661E+04  energy without entropy=  -0.180973736661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.8315: real time      1.8467
    ORTHCH:  cpu time      0.3960: real time      0.3986
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.6746: real time      2.6960

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4771351E-03  (-0.4809550E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9349177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  0.7563  0.7563

  free energy =  -0.180973784374E+04  energy without entropy=  -0.180973784374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0898
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.2164: real time      1.2272
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6774: real time      1.6918

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2291070E-04  (-0.4664315E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9349177 magnetization 

  free energy =  -0.180973786665E+04  energy without entropy=  -0.180973786665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8005: real time      0.8061
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1809.73786665 eV

  energy  without entropy=    -1809.73786665  energy(sigma->0) =    -1809.73786665
 
 d Force = 0.1923764E-01[-0.383E-01, 0.767E-01]  d Energy = 0.1949875E-01-0.261E-03
 d Force = 0.1672070E+00[-0.965E-01, 0.431E+00]  d Ewald  = 0.1673137E+00-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0994


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.844404    1.102091
  FORCE total and by dimension   19.088777    2.820781
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.737867  see above
  kinetic energy EKIN   =        11.543419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.194447 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.550
 mean temperature <T/S>/<1/S>  :   296.550

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2670: real time      0.3063
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135935.09 KBytes
  max/ min on nodes  :       6993.34       4291.87

    ORTHCH:  cpu time      0.2860: real time      0.2883
     LOOP+:  cpu time     12.0651: real time     12.2158


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7638: real time      3.7949
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9254: real time      3.9582

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1917236E-01  (-0.3010993E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9341837 magnetization 

  free energy =  -0.180975701611E+04  energy without entropy=  -0.180975701611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2899: real time      0.2922
  RMM-DIIS:  cpu time      1.4686: real time      1.4812
    ORTHCH:  cpu time      0.0697: real time      0.0703
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9915: real time      2.0082

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1582776E-02  (-0.1683214E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9335631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6927
  0.6927

  free energy =  -0.180975859888E+04  energy without entropy=  -0.180975859888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7339: real time      1.7491
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2491: real time      2.2684

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4169524E-03  (-0.4125434E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9331262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140  0.7140

  free energy =  -0.180975901583E+04  energy without entropy=  -0.180975901583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.2207: real time      1.2316
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6586: real time      1.6729

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.2372530E-04  (-0.4306718E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9331262 magnetization 

  free energy =  -0.180975903956E+04  energy without entropy=  -0.180975903956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0894: real time      0.0900
    FORLOC:  cpu time      0.0688: real time      0.0691
    FORNL :  cpu time      0.8557: real time      0.8619
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.75903956 eV

  energy  without entropy=    -1809.75903956  energy(sigma->0) =    -1809.75903956
 
 d Force = 0.2088197E-01[-0.364E-01, 0.782E-01]  d Energy = 0.2117291E-01-0.291E-03
 d Force = 0.9684753E-01[-0.166E+00, 0.360E+00]  d Ewald  = 0.9695147E-01-0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.077839    1.104495
  FORCE total and by dimension   19.130419    3.057349
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.759040  see above
  kinetic energy EKIN   =        11.564382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.194657 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2578: real time      0.2714
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135932.91 KBytes
  max/ min on nodes  :       6991.30       4292.63

    ORTHCH:  cpu time      0.2858: real time      0.2881
     LOOP+:  cpu time     11.7116: real time     11.8275


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.9933: real time      4.0306
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.1577: real time      4.1966

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2211902E-01  (-0.1916759E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9313327 magnetization 

  free energy =  -0.180978113486E+04  energy without entropy=  -0.180978113486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2916: real time      0.2939
  RMM-DIIS:  cpu time      1.4758: real time      1.4889
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0020: real time      2.0193

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1320380E-02  (-0.1382818E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9317953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  0.6949

  free energy =  -0.180978245524E+04  energy without entropy=  -0.180978245524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2840: real time      0.2862
  RMM-DIIS:  cpu time      1.7272: real time      1.7425
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2455: real time      2.2648

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3710713E-03  (-0.3703076E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9320836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544  0.6544

  free energy =  -0.180978282631E+04  energy without entropy=  -0.180978282631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3380: real time      0.3407
  RMM-DIIS:  cpu time      1.1471: real time      1.1577
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6427: real time      1.6572

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.2441350E-04  (-0.3466756E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9320836 magnetization 

  free energy =  -0.180978285072E+04  energy without entropy=  -0.180978285072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7976: real time      0.8034
    FORCOR:  cpu time      0.1245: real time      0.1252
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.78285072 eV

  energy  without entropy=    -1809.78285072  energy(sigma->0) =    -1809.78285072
 
 d Force = 0.2352411E-01[-0.336E-01, 0.807E-01]  d Energy = 0.2381116E-01-0.287E-03
 d Force = 0.2467619E-01[-0.237E+00, 0.287E+00]  d Ewald  = 0.2478414E-01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0997


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.265698    1.106744
  FORCE total and by dimension   19.169361    3.249784
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.782851  see above
  kinetic energy EKIN   =        11.587984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.194867 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2578: real time      0.2907
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135929.14 KBytes
  max/ min on nodes  :       6989.59       4291.81

    ORTHCH:  cpu time      0.2862: real time      0.2885
     LOOP+:  cpu time     11.8293: real time     11.9748


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8005: real time      3.8322
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9642: real time      3.9973

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2557104E-01  (-0.2243641E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9308614 magnetization 

  free energy =  -0.180980839735E+04  energy without entropy=  -0.180980839735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2904: real time      0.2928
  RMM-DIIS:  cpu time      1.5159: real time      1.5290
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0404: real time      2.0577

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1404685E-02  (-0.1479534E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9304919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549

  free energy =  -0.180980980204E+04  energy without entropy=  -0.180980980204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0685
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.7450: real time      1.7599
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2609: real time      2.2805

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3927188E-03  (-0.3963974E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9302683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176  0.6176

  free energy =  -0.180981019475E+04  energy without entropy=  -0.180981019475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.1606: real time      1.1711
    ORTHCH:  cpu time      0.1078: real time      0.1084
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.6382: real time      1.6524

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2035952E-04  (-0.3686370E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9302683 magnetization 

  free energy =  -0.180981021511E+04  energy without entropy=  -0.180981021511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0490: real time      0.0491
    FORNL :  cpu time      0.8538: real time      0.8598
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.81021511 eV

  energy  without entropy=    -1809.81021511  energy(sigma->0) =    -1809.81021511
 
 d Force = 0.2704305E-01[-0.300E-01, 0.841E-01]  d Energy = 0.2736439E-01-0.321E-03
 d Force =-0.4635107E-01[-0.307E+00, 0.214E+00]  d Ewald  =-0.4625622E-01-0.948E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.402584    1.108810
  FORCE total and by dimension   19.205146    3.392013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.810215  see above
  kinetic energy EKIN   =        11.615097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.195118 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2561: real time      0.2735
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135940.27 KBytes
  max/ min on nodes  :       6989.31       4293.43

    ORTHCH:  cpu time      0.2964: real time      0.2988
     LOOP+:  cpu time     11.7731: real time     11.8909


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6944: real time      3.7254
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8578: real time      3.8903

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2989181E-01  (-0.2479435E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9284751 magnetization 

  free energy =  -0.180984008656E+04  energy without entropy=  -0.180984008656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.5148: real time      1.5271
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0410: real time      2.0574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1361385E-02  (-0.1428993E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9290333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5931
  0.5931

  free energy =  -0.180984144795E+04  energy without entropy=  -0.180984144795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0901
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2852: real time      0.2876
  RMM-DIIS:  cpu time      1.7654: real time      1.7810
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3059: real time      2.3268

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3653215E-03  (-0.3676359E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9294008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669  0.6669

  free energy =  -0.180984181327E+04  energy without entropy=  -0.180984181327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2809: real time      0.2831
  RMM-DIIS:  cpu time      1.1649: real time      1.1755
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6029: real time      1.6168

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1972557E-04  (-0.3680556E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9294008 magnetization 

  free energy =  -0.180984183299E+04  energy without entropy=  -0.180984183299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7991: real time      0.8048
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1809.84183299 eV

  energy  without entropy=    -1809.84183299  energy(sigma->0) =    -1809.84183299
 
 d Force = 0.3126714E-01[-0.257E-01, 0.883E-01]  d Energy = 0.3161788E-01-0.351E-03
 d Force =-0.1131424E+00[-0.371E+00, 0.145E+00]  d Ewald  =-0.1130612E+00-0.812E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: 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     3.482583    1.110171
  FORCE total and by dimension   19.228723    3.475923
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.841833  see above
  kinetic energy EKIN   =        11.646416
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.195417 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2616: real time      0.2744
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135948.80 KBytes
  max/ min on nodes  :       6989.25       4292.37

    ORTHCH:  cpu time      0.2876: real time      0.2899
     LOOP+:  cpu time     11.5990: real time     11.7138


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7433: real time      3.7790
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9057: real time      3.9430

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3468708E-01  (-0.2196313E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9285400 magnetization 

  free energy =  -0.180987650035E+04  energy without entropy=  -0.180987650035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0697
    SETDIJ:  cpu time      0.0192: real time      0.0194
    EDDIAG:  cpu time      0.2918: real time      0.2941
  RMM-DIIS:  cpu time      1.4616: real time      1.4753
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9900: real time      2.0078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1387875E-02  (-0.1501589E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9280384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972

  free energy =  -0.180987788822E+04  energy without entropy=  -0.180987788822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2825: real time      0.2850
  RMM-DIIS:  cpu time      1.7457: real time      1.7611
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2617: real time      2.2814

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3841416E-03  (-0.3907943E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9276989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7230
  0.7230  0.7230

  free energy =  -0.180987827236E+04  energy without entropy=  -0.180987827236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2834: real time      0.2859
  RMM-DIIS:  cpu time      1.1950: real time      1.2061
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6356: real time      1.6503

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.8410854E-05  (-0.4033939E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9276989 magnetization 

  free energy =  -0.180987828077E+04  energy without entropy=  -0.180987828077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8089
    FORCOR:  cpu time      0.1251: real time      0.1257
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.87828077 eV

  energy  without entropy=    -1809.87828077  energy(sigma->0) =    -1809.87828077
 
 d Force = 0.3612834E-01[-0.207E-01, 0.930E-01]  d Energy = 0.3644778E-01-0.319E-03
 d Force =-0.1728636E+00[-0.428E+00, 0.826E-01]  d Ewald  =-0.1727952E+00-0.684E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.499460    1.111125
  FORCE total and by dimension   19.245250    3.491947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.878281  see above
  kinetic energy EKIN   =        11.682582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.195699 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2576: real time      0.3020
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135945.77 KBytes
  max/ min on nodes  :       6988.80       4289.60

    ORTHCH:  cpu time      0.2873: real time      0.2896
     LOOP+:  cpu time     11.6045: real time     11.7533


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6467: real time      3.6778
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8104: real time      3.8429

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4002565E-01  (-0.2151649E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9256622 magnetization 

  free energy =  -0.180991829801E+04  energy without entropy=  -0.180991829801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0282: real time      0.0284
    EDDIAG:  cpu time      0.3377: real time      0.3400
  RMM-DIIS:  cpu time      1.4708: real time      1.4837
    ORTHCH:  cpu time      0.0725: real time      0.0730
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0561: real time      2.0733

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1275855E-02  (-0.1393956E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9263856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6043
  0.6043

  free energy =  -0.180991957386E+04  energy without entropy=  -0.180991957386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.7276: real time      1.7440
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2440: real time      2.2646

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3546891E-03  (-0.3604738E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9268374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  0.8091  0.8091

  free energy =  -0.180991992855E+04  energy without entropy=  -0.180991992855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2852: real time      0.2876
  RMM-DIIS:  cpu time      1.1884: real time      1.1992
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6455

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1120897E-04  (-0.3955073E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9268374 magnetization 

  free energy =  -0.180991993976E+04  energy without entropy=  -0.180991993976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7993: real time      0.8052
    FORCOR:  cpu time      0.1580: real time      0.1587
    FORHAR:  cpu time      0.0876: real time      0.0880
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.91993976 eV

  energy  without entropy=    -1809.91993976  energy(sigma->0) =    -1809.91993976
 
 d Force = 0.4138803E-01[-0.155E-01, 0.983E-01]  d Energy = 0.4165899E-01-0.271E-03
 d Force =-0.2225708E+00[-0.475E+00, 0.296E-01]  d Ewald  =-0.2225289E+00-0.419E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.459201    1.111464
  FORCE total and by dimension   19.251129    3.441384
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.919940  see above
  kinetic energy EKIN   =        11.723991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.195948 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2674: real time      0.3077
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135938.77 KBytes
  max/ min on nodes  :       6985.92       4290.95

    ORTHCH:  cpu time      0.2854: real time      0.2875
     LOOP+:  cpu time     11.5962: real time     11.7357


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6703: real time      3.7012
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8365: real time      3.8690

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4545325E-01  (-0.2202868E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9257031 magnetization 

  free energy =  -0.180996538180E+04  energy without entropy=  -0.180996538180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2931: real time      0.2955
  RMM-DIIS:  cpu time      1.4608: real time      1.4738
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9863: real time      2.0034

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1278664E-02  (-0.1391494E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9253979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327

  free energy =  -0.180996666046E+04  energy without entropy=  -0.180996666046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0660
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2841: real time      0.2864
  RMM-DIIS:  cpu time      1.7237: real time      1.7392
    ORTHCH:  cpu time      0.0718: real time      0.0724
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2418: real time      2.2614

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3408095E-03  (-0.3405054E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9252203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7437
  0.7437  0.7437

  free energy =  -0.180996700127E+04  energy without entropy=  -0.180996700127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2820: real time      0.2848
  RMM-DIIS:  cpu time      1.1776: real time      1.1880
    ORTHCH:  cpu time      0.1222: real time      0.1230
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6684: real time      1.6834

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.1787680E-04  (-0.3724677E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9252203 magnetization 

  free energy =  -0.180996701915E+04  energy without entropy=  -0.180996701915E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0859: real time      0.0869
    FORLOC:  cpu time      0.0646: real time      0.0648
    FORNL :  cpu time      0.7995: real time      0.8056
    FORCOR:  cpu time      0.1245: real time      0.1252
    FORHAR:  cpu time      0.0621: real time      0.0624
    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  =     -1809.96701915 eV

  energy  without entropy=    -1809.96701915  energy(sigma->0) =    -1809.96701915
 
 d Force = 0.4685832E-01[-0.994E-02, 0.104E+00]  d Energy = 0.4707939E-01-0.221E-03
 d Force =-0.2595896E+00[-0.508E+00,-0.113E-01]  d Ewald  =-0.2595892E+00-0.382E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.1041


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.374434    1.111498
  FORCE total and by dimension   19.251718    3.330595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.967019  see above
  kinetic energy EKIN   =        11.770863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.196156 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2524: real time      0.2845
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135939.13 KBytes
  max/ min on nodes  :       6987.38       4291.35

    ORTHCH:  cpu time      0.2844: real time      0.2866
     LOOP+:  cpu time     11.5400: real time     11.6841


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.8113: real time      3.8428
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9741: real time      4.0073

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5108147E-01  (-0.1950212E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9235024 magnetization 

  free energy =  -0.181001808274E+04  energy without entropy=  -0.181001808274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2879: real time      0.2901
  RMM-DIIS:  cpu time      1.5055: real time      1.5187
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0286: real time      2.0458

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1280358E-02  (-0.1336721E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9239791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  0.7510

  free energy =  -0.181001936310E+04  energy without entropy=  -0.181001936310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0185: real time      0.0187
    EDDIAG:  cpu time      0.3446: real time      0.3474
  RMM-DIIS:  cpu time      1.7192: real time      1.7346
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2967: real time      2.3168

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3350589E-03  (-0.3373715E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9242477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112  0.7112

  free energy =  -0.181001969816E+04  energy without entropy=  -0.181001969816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0687
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.1671: real time      1.1773
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6062: real time      1.6209

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2527152E-04  (-0.3436356E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9242477 magnetization 

  free energy =  -0.181001972343E+04  energy without entropy=  -0.181001972343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.7990: real time      0.8047
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.01972343 eV

  energy  without entropy=    -1810.01972343  energy(sigma->0) =    -1810.01972343
 
 d Force = 0.5250867E-01[-0.433E-02, 0.109E+00]  d Energy = 0.5270428E-01-0.196E-03
 d Force =-0.2814893E+00[-0.525E+00,-0.375E-01]  d Ewald  =-0.2815339E+00 0.446E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.255135    1.111401
  FORCE total and by dimension   19.250023    3.161992
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.019723  see above
  kinetic energy EKIN   =        11.823386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.196338 eV

  maximum distance moved by ions :      0.77E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3008: real time      0.3169
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135942.07 KBytes
  max/ min on nodes  :       6984.92       4293.55

    ORTHCH:  cpu time      0.2919: real time      0.2941
     LOOP+:  cpu time     11.7574: real time     11.8746


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6810: real time      3.7112
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8450: real time      3.8767

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5694747E-01  (-0.1778765E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9226174 magnetization 

  free energy =  -0.181007664563E+04  energy without entropy=  -0.181007664563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0969: real time      0.0976
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.5004: real time      1.5130
    ORTHCH:  cpu time      0.0933: real time      0.0939
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0782: real time      2.0950

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1442259E-02  (-0.1497785E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9224987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6498
  0.6498

  free energy =  -0.181007808789E+04  energy without entropy=  -0.181007808789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2852: real time      0.2874
  RMM-DIIS:  cpu time      1.7432: real time      1.7581
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2629: real time      2.2818

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4070192E-03  (-0.4136174E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9225035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  0.5849  0.5849

  free energy =  -0.181007849491E+04  energy without entropy=  -0.181007849491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2844
  RMM-DIIS:  cpu time      1.2247: real time      1.2359
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6638: real time      1.6804

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.2352809E-04  (-0.3590116E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9225035 magnetization 

  free energy =  -0.181007851844E+04  energy without entropy=  -0.181007851844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8030: real time      0.8090
    FORCOR:  cpu time      0.1262: real time      0.1268
    FORHAR:  cpu time      0.0608: real time      0.0611
    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  =     -1810.07851844 eV

  energy  without entropy=    -1810.07851844  energy(sigma->0) =    -1810.07851844
 
 d Force = 0.5854110E-01[ 0.201E-02, 0.115E+00]  d Energy = 0.5879501E-01-0.254E-03
 d Force =-0.2862419E+00[-0.526E+00,-0.470E-01]  d Ewald  =-0.2863401E+00 0.982E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.121450    1.111149
  FORCE total and by dimension   19.245672    2.948201
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.078518  see above
  kinetic energy EKIN   =        11.881941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.196578 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2567: real time      0.2717
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135945.61 KBytes
  max/ min on nodes  :       6984.80       4291.36

    ORTHCH:  cpu time      0.2847: real time      0.2870
     LOOP+:  cpu time     11.6366: real time     11.7502


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0686
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6599: real time      3.6916
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8261: real time      3.8593

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6360478E-01  (-0.2366184E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9207916 magnetization 

  free energy =  -0.181014209969E+04  energy without entropy=  -0.181014209969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.5068: real time      1.5232
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0309: real time      2.0513

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1380447E-02  (-0.1436556E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9212593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  0.5611

  free energy =  -0.181014348014E+04  energy without entropy=  -0.181014348014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.7188: real time      1.7342
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2327: real time      2.2521

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3683892E-03  (-0.3704484E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9216046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535  0.6535

  free energy =  -0.181014384853E+04  energy without entropy=  -0.181014384853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0194
    EDDIAG:  cpu time      0.2825: real time      0.2859
  RMM-DIIS:  cpu time      1.2062: real time      1.2197
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6458: real time      1.6640

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.1962938E-04  (-0.3703643E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9216046 magnetization 

  free energy =  -0.181014386816E+04  energy without entropy=  -0.181014386816E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0476
    FORNL :  cpu time      0.7991: real time      0.8056
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.14386816 eV

  energy  without entropy=    -1810.14386816  energy(sigma->0) =    -1810.14386816
 
 d Force = 0.6516711E-01[ 0.881E-02, 0.122E+00]  d Energy = 0.6534972E-01-0.183E-03
 d Force =-0.2725847E+00[-0.507E+00,-0.382E-01]  d Ewald  =-0.2727380E+00 0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0957: 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     2.993519    1.110967
  FORCE total and by dimension   19.242507    2.948751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.143868  see above
  kinetic energy EKIN   =        11.947125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.196743 eV

  maximum distance moved by ions :      0.90E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.355
 mean temperature <T/S>/<1/S>  :   303.355

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2666: real time      0.3085
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135955.46 KBytes
  max/ min on nodes  :       6985.36       4292.23

    ORTHCH:  cpu time      0.2858: real time      0.2880
     LOOP+:  cpu time     11.5310: real time     11.6795


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6719: real time      3.7033
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0745: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8361: real time      3.8692

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7110209E-01  (-0.2438092E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9204924 magnetization 

  free energy =  -0.181021495062E+04  energy without entropy=  -0.181021495062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0967: real time      0.0974
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2939: real time      0.2961
  RMM-DIIS:  cpu time      1.4980: real time      1.5110
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0860: real time      0.0866
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      2.0722: real time      2.0893

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1396005E-02  (-0.1496759E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9200082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5627
  0.5627

  free energy =  -0.181021634662E+04  energy without entropy=  -0.181021634662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0785
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3485: real time      0.3510
  RMM-DIIS:  cpu time      1.7201: real time      1.7357
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3138: real time      2.3336

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3547029E-03  (-0.3635006E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9197208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7429
  0.7429  0.7429

  free energy =  -0.181021670132E+04  energy without entropy=  -0.181021670132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2846: real time      0.2870
  RMM-DIIS:  cpu time      1.1949: real time      1.2055
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6358: real time      1.6500

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.5142203E-05  (-0.4052855E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9197208 magnetization 

  free energy =  -0.181021670647E+04  energy without entropy=  -0.181021670647E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8023: real time      0.8084
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0626: real time      0.0629
    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  =     -1810.21670647 eV

  energy  without entropy=    -1810.21670647  energy(sigma->0) =    -1810.21670647
 
 d Force = 0.7266619E-01[ 0.169E-01, 0.128E+00]  d Energy = 0.7283831E-01-0.172E-03
 d Force =-0.2402131E+00[-0.470E+00,-0.107E-01]  d Ewald  =-0.2404155E+00 0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.1205


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.999732    1.110628
  FORCE total and by dimension   19.236643    2.972481
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.216706  see above
  kinetic energy EKIN   =        12.019801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.196905 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2558: real time      0.2896
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135950.28 KBytes
  max/ min on nodes  :       6986.81       4291.09

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.6461: real time     11.8050


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      4.6799: real time      4.7178
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.8420: real time      4.8813

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7955428E-01  (-0.2016807E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9168208 magnetization 

  free energy =  -0.181029625561E+04  energy without entropy=  -0.181029625561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0717
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2873: real time      0.2896
  RMM-DIIS:  cpu time      1.4557: real time      1.4683
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9763: real time      1.9969

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1331633E-02  (-0.1432619E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9179043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5639
  0.5639

  free energy =  -0.181029758724E+04  energy without entropy=  -0.181029758724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.7349: real time      1.7515
    ORTHCH:  cpu time      0.0700: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2493: real time      2.2705

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3805371E-03  (-0.3887101E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9184590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  0.7560  0.7560

  free energy =  -0.181029796778E+04  energy without entropy=  -0.181029796778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0699
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2828: real time      0.2853
  RMM-DIIS:  cpu time      1.1548: real time      1.1683
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5975: real time      1.6148

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.8152252E-05  (-0.3894117E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9184590 magnetization 

  free energy =  -0.181029797593E+04  energy without entropy=  -0.181029797593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8437: real time      0.8500
    FORCOR:  cpu time      0.1228: real time      0.1234
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1810.29797593 eV

  energy  without entropy=    -1810.29797593  energy(sigma->0) =    -1810.29797593
 
 d Force = 0.8103637E-01[ 0.255E-01, 0.137E+00]  d Energy = 0.8126946E-01-0.233E-03
 d Force =-0.1902614E+00[-0.415E+00, 0.348E-01]  d Ewald  =-0.1905087E+00 0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.984893    1.109970
  FORCE total and by dimension   19.225248    2.954809
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.297976  see above
  kinetic energy EKIN   =        12.100834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.197142 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2599: real time      0.3032
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135957.62 KBytes
  max/ min on nodes  :       6987.46       4290.87

    ORTHCH:  cpu time      0.2851: real time      0.2873
     LOOP+:  cpu time     12.4928: real time     12.6502


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.7606: real time      3.7918
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.9236: real time      3.9563

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8831939E-01  (-0.2402340E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9163109 magnetization 

  free energy =  -0.181038628717E+04  energy without entropy=  -0.181038628717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2904: real time      0.2928
  RMM-DIIS:  cpu time      1.4865: real time      1.4993
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0982: real time      0.0987
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      2.0396: real time      2.0565

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1519990E-02  (-0.1646647E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9165207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.181038780716E+04  energy without entropy=  -0.181038780716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0818
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2851: real time      0.2874
  RMM-DIIS:  cpu time      1.7730: real time      1.7913
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3056: real time      2.3280

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4333714E-03  (-0.4384359E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9165954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.7317  0.7317

  free energy =  -0.181038824053E+04  energy without entropy=  -0.181038824053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.2038: real time      1.2148
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6450: real time      1.6596

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1476476E-04  (-0.4376087E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9165954 magnetization 

  free energy =  -0.181038825530E+04  energy without entropy=  -0.181038825530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8019: real time      0.8081
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.38825530 eV

  energy  without entropy=    -1810.38825530  energy(sigma->0) =    -1810.38825530
 
 d Force = 0.9015119E-01[ 0.351E-01, 0.145E+00]  d Energy = 0.9027936E-01-0.128E-03
 d Force =-0.1252297E+00[-0.347E+00, 0.961E-01]  d Ewald  =-0.1255145E+00 0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.932718    1.108724
  FORCE total and by dimension   19.203662    2.896042
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.388255  see above
  kinetic energy EKIN   =        12.190954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.197301 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2542: real time      0.2697
    FEWALD:  cpu time      0.0352: real time      0.0354

 real space projection operators:
  total allocation   :     135962.67 KBytes
  max/ min on nodes  :       6987.62       4293.61

    ORTHCH:  cpu time      0.3289: real time      0.3313
     LOOP+:  cpu time     11.7766: real time     11.8953


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      5.3120: real time      5.3496
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0997: real time      0.1002
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      5.5035: real time      5.5426

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9827824E-01  (-0.2246322E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9137520 magnetization 

  free energy =  -0.181048651877E+04  energy without entropy=  -0.181048651877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0941
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.5107: real time      0.5137
  RMM-DIIS:  cpu time      1.6214: real time      1.6346
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3924: real time      2.4106

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1328815E-02  (-0.1422562E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9146115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972

  free energy =  -0.181048784759E+04  energy without entropy=  -0.181048784759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2802: real time      0.2825
  RMM-DIIS:  cpu time      1.8032: real time      1.8197
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3173: real time      2.3377

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3831083E-03  (-0.3818334E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9151324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572  0.6572

  free energy =  -0.181048823069E+04  energy without entropy=  -0.181048823069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.1157
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.1727: real time      1.1831
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6141: real time      1.6762

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2255331E-04  (-0.3727276E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9151324 magnetization 

  free energy =  -0.181048825325E+04  energy without entropy=  -0.181048825325E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8004: real time      0.8063
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.48825325 eV

  energy  without entropy=    -1810.48825325  energy(sigma->0) =    -1810.48825325
 
 d Force = 0.9985550E-01[ 0.451E-01, 0.155E+00]  d Energy = 0.9999795E-01-0.142E-03
 d Force =-0.4907416E-01[-0.268E+00, 0.170E+00]  d Ewald  =-0.4937822E-01 0.304E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: 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     2.846813    1.106387
  FORCE total and by dimension   19.163181    2.798251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.488253  see above
  kinetic energy EKIN   =        12.290737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.197516 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2586: real time      0.2716
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135964.77 KBytes
  max/ min on nodes  :       6987.04       4293.21

    ORTHCH:  cpu time      0.2831: real time      0.2853
     LOOP+:  cpu time     13.6114: real time     13.7785


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      4.1092: real time      4.1587
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2736: real time      4.3246

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1077845E+00  (-0.1964456E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9129068 magnetization 

  free energy =  -0.181059601519E+04  energy without entropy=  -0.181059601519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2906: real time      0.2931
  RMM-DIIS:  cpu time      1.4741: real time      1.4869
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9988: real time      2.0158

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1312712E-02  (-0.1412814E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9130736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7127
  0.7127

  free energy =  -0.181059732790E+04  energy without entropy=  -0.181059732790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.8579: real time      1.8735
    ORTHCH:  cpu time      0.0712: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3736: real time      2.3932

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3796822E-03  (-0.3814453E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9132150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.6320  0.6320

  free energy =  -0.181059770758E+04  energy without entropy=  -0.181059770758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.1427: real time      1.1532
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5808: real time      1.5950

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2001076E-04  (-0.3536944E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9132150 magnetization 

  free energy =  -0.181059772759E+04  energy without entropy=  -0.181059772759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8037: real time      0.8098
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.59772759 eV

  energy  without entropy=    -1810.59772759  energy(sigma->0) =    -1810.59772759
 
 d Force = 0.1093702E+00[ 0.547E-01, 0.164E+00]  d Energy = 0.1094743E+00-0.104E-03
 d Force = 0.3294737E-01[-0.184E+00, 0.250E+00]  d Ewald  = 0.3263020E-01 0.317E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.731494    1.102598
  FORCE total and by dimension   19.097561    2.664416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.597728  see above
  kinetic energy EKIN   =        12.399981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.197746 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2539: real time      0.2961
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135963.91 KBytes
  max/ min on nodes  :       6988.55       4293.59

    ORTHCH:  cpu time      0.2841: real time      0.2864
     LOOP+:  cpu time     12.0093: real time     12.1687


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time      3.7169: real time      3.7483
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8824: real time      3.9152

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1163736E+00  (-0.2489894E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9102786 magnetization 

  free energy =  -0.181071408117E+04  energy without entropy=  -0.181071408117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0876
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2907: real time      0.2929
  RMM-DIIS:  cpu time      1.4711: real time      1.4840
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0171: real time      2.0340

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1331760E-02  (-0.1430495E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9110895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  0.6937

  free energy =  -0.181071541293E+04  energy without entropy=  -0.181071541293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.7235: real time      1.7388
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2404: real time      2.2598

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3559530E-03  (-0.3566523E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9115344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980  0.6980

  free energy =  -0.181071576888E+04  energy without entropy=  -0.181071576888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.1997: real time      1.2103
    ORTHCH:  cpu time      0.1260: real time      0.1267
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6944: real time      1.7088

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1954066E-04  (-0.3778249E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9115344 magnetization 

  free energy =  -0.181071578842E+04  energy without entropy=  -0.181071578842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1073: real time      0.1079
    FORLOC:  cpu time      0.0582: real time      0.0583
    FORNL :  cpu time      0.8170: real time      0.8228
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0610: real time      0.0613
    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  =     -1810.71578842 eV

  energy  without entropy=    -1810.71578842  energy(sigma->0) =    -1810.71578842
 
 d Force = 0.1179040E+00[ 0.632E-01, 0.173E+00]  d Energy = 0.1180608E+00-0.157E-03
 d Force = 0.1146255E+00[-0.103E+00, 0.332E+00]  d Ewald  = 0.1143093E+00 0.316E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0999


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.657488    1.097591
  FORCE total and by dimension   19.010832    2.509751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.715788  see above
  kinetic energy EKIN   =        12.517705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.198083 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.2567: real time      0.2891
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135951.56 KBytes
  max/ min on nodes  :       6989.50       4294.12

    ORTHCH:  cpu time      0.2881: real time      0.2904
     LOOP+:  cpu time     11.6798: real time     11.8177


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7609: real time      3.7993
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.9265: real time      3.9665

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1229202E+00  (-0.1864749E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9088037 magnetization 

  free energy =  -0.181083868903E+04  energy without entropy=  -0.181083868903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0725
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2889: real time      0.2911
  RMM-DIIS:  cpu time      1.4657: real time      1.4780
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9888: real time      2.0100

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1425189E-02  (-0.1530355E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9092372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142

  free energy =  -0.181084011422E+04  energy without entropy=  -0.181084011422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.7345: real time      1.7497
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2524: real time      2.2717

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4096369E-03  (-0.4187478E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9094433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685  0.6685

  free energy =  -0.181084052386E+04  energy without entropy=  -0.181084052386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2830: real time      0.2852
  RMM-DIIS:  cpu time      1.2125: real time      1.2234
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6545: real time      1.6689

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.1332865E-04  (-0.3817055E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9094433 magnetization 

  free energy =  -0.181084053719E+04  energy without entropy=  -0.181084053719E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8030: real time      0.8087
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0609: real time      0.0612
    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  =     -1810.84053719 eV

  energy  without entropy=    -1810.84053719  energy(sigma->0) =    -1810.84053719
 
 d Force = 0.1245997E+00[ 0.696E-01, 0.180E+00]  d Energy = 0.1247488E+00-0.149E-03
 d Force = 0.1894329E+00[-0.302E-01, 0.409E+00]  d Ewald  = 0.1891265E+00 0.306E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.782242    1.091155
  FORCE total and by dimension   18.899355    2.452812
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.840537  see above
  kinetic energy EKIN   =        12.642069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.198468 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2554: real time      0.3000
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135947.82 KBytes
  max/ min on nodes  :       6990.09       4293.81

    ORTHCH:  cpu time      0.2852: real time      0.2874
     LOOP+:  cpu time     11.6054: real time     11.7592


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7093: real time      3.7399
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0748: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8736: real time      3.9058

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1268226E+00  (-0.2767607E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9061324 magnetization 

  free energy =  -0.181096734643E+04  energy without entropy=  -0.181096734643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.5096: real time      1.5226
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0338: real time      2.0509

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1483630E-02  (-0.1598760E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9072213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123

  free energy =  -0.181096883006E+04  energy without entropy=  -0.181096883006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.7792: real time      1.7941
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2939: real time      2.3128

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4093063E-03  (-0.4129563E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9078382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7425
  0.7425  0.7425

  free energy =  -0.181096923937E+04  energy without entropy=  -0.181096923937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.2050: real time      1.2157
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6442: real time      1.6584

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1265689E-04  (-0.4267299E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9078382 magnetization 

  free energy =  -0.181096925202E+04  energy without entropy=  -0.181096925202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8650: real time      0.8711
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.96925202 eV

  energy  without entropy=    -1810.96925202  energy(sigma->0) =    -1810.96925202
 
 d Force = 0.1285158E+00[ 0.729E-01, 0.184E+00]  d Energy = 0.1287148E+00-0.199E-03
 d Force = 0.2509527E+00[ 0.278E-01, 0.474E+00]  d Ewald  = 0.2506572E+00 0.295E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: 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     2.938642    1.083545
  FORCE total and by dimension   18.767554    2.411072
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.969252  see above
  kinetic energy EKIN   =        12.770306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.198946 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2611: real time      0.2736
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135952.78 KBytes
  max/ min on nodes  :       6990.31       4294.49

    ORTHCH:  cpu time      0.2865: real time      0.2888
     LOOP+:  cpu time     11.7188: real time     11.8288


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0767
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.5788: real time      3.6090
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7520: real time      3.7839

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1271920E+00  (-0.3089255E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9047738 magnetization 

  free energy =  -0.181109643134E+04  energy without entropy=  -0.181109643134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.3441: real time      0.3466
  RMM-DIIS:  cpu time      1.5589: real time      1.5723
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1391: real time      2.1568

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1491305E-02  (-0.1624153E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9055110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.181109792264E+04  energy without entropy=  -0.181109792264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0940
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2856: real time      0.2879
  RMM-DIIS:  cpu time      1.7358: real time      1.7912
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2819: real time      2.3415

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3996457E-03  (-0.4019191E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9058790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7526
  0.7526  0.7526

  free energy =  -0.181109832229E+04  energy without entropy=  -0.181109832229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.2095: real time      1.2204
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6490: real time      1.6635

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.1341301E-04  (-0.4500153E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9058790 magnetization 

  free energy =  -0.181109833570E+04  energy without entropy=  -0.181109833570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8023: real time      0.8082
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.09833570 eV

  energy  without entropy=    -1811.09833570  energy(sigma->0) =    -1811.09833570
 
 d Force = 0.1289261E+00[ 0.726E-01, 0.185E+00]  d Energy = 0.1290837E+00-0.158E-03
 d Force = 0.2935003E+00[ 0.655E-01, 0.521E+00]  d Ewald  = 0.2932314E+00 0.269E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0913


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.080286    1.075131
  FORCE total and by dimension   18.621808    2.356937
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.098336  see above
  kinetic energy EKIN   =        12.898924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.199412 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.2571: real time      0.2708
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135951.64 KBytes
  max/ min on nodes  :       6990.10       4291.13

    ORTHCH:  cpu time      0.2862: real time      0.2885
     LOOP+:  cpu time     11.6192: real time     11.7729


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0680
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7109: real time      3.7427
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8759: real time      3.9094

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1232583E+00  (-0.2350075E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9024031 magnetization 

  free energy =  -0.181122158058E+04  energy without entropy=  -0.181122158058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2938: real time      0.2963
  RMM-DIIS:  cpu time      1.4719: real time      1.4858
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0001: real time      2.0182

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.1580483E-02  (-0.1700145E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9036834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.181122316106E+04  energy without entropy=  -0.181122316106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.7893: real time      1.8047
    ORTHCH:  cpu time      0.0728: real time      0.0733
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3057: real time      2.3252

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4604053E-03  (-0.4627845E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9042246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  0.7022  0.7022

  free energy =  -0.181122362146E+04  energy without entropy=  -0.181122362146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2802: real time      0.2825
  RMM-DIIS:  cpu time      1.2028: real time      1.2142
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6395: real time      1.6545

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2134417E-04  (-0.4389217E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9042246 magnetization 

  free energy =  -0.181122364281E+04  energy without entropy=  -0.181122364281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0470: real time      0.0472
    FORNL :  cpu time      0.7988: real time      0.8048
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.22364281 eV

  energy  without entropy=    -1811.22364281  energy(sigma->0) =    -1811.22364281
 
 d Force = 0.1251504E+00[ 0.678E-01, 0.182E+00]  d Energy = 0.1253071E+00-0.157E-03
 d Force = 0.3126165E+00[ 0.788E-01, 0.546E+00]  d Ewald  = 0.3123621E+00 0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.206560    1.066386
  FORCE total and by dimension   18.470355    2.304142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.223643  see above
  kinetic energy EKIN   =        13.023757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.199885 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   323.049
 mean temperature <T/S>/<1/S>  :   323.049

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.2644: real time      0.3119
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135957.84 KBytes
  max/ min on nodes  :       6988.56       4292.93

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.6093: real time     11.7574


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0693
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6142: real time      3.6442
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7796: real time      3.8111

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1150531E+00  (-0.2978352E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9014118 magnetization 

  free energy =  -0.181133867460E+04  energy without entropy=  -0.181133867460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3449: real time      0.3474
  RMM-DIIS:  cpu time      1.4938: real time      1.5064
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0718: real time      2.0886

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1709548E-02  (-0.1840357E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9021842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946

  free energy =  -0.181134038415E+04  energy without entropy=  -0.181134038415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0922
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.7460: real time      1.7626
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2852: real time      2.3059

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4821976E-03  (-0.4811012E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9026668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7053
  0.7053  0.7053

  free energy =  -0.181134086635E+04  energy without entropy=  -0.181134086635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2813: real time      0.2838
  RMM-DIIS:  cpu time      1.2242: real time      1.2351
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6641: real time      1.6788

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2372578E-04  (-0.4681865E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9026668 magnetization 

  free energy =  -0.181134089007E+04  energy without entropy=  -0.181134089007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8027: real time      0.8087
    FORCOR:  cpu time      0.1645: real time      0.1652
    FORHAR:  cpu time      0.0873: real time      0.0877
    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  =     -1811.34089007 eV

  energy  without entropy=    -1811.34089007  energy(sigma->0) =    -1811.34089007
 
 d Force = 0.1170808E+00[ 0.590E-01, 0.175E+00]  d Energy = 0.1172473E+00-0.166E-03
 d Force = 0.3054743E+00[ 0.652E-01, 0.546E+00]  d Ewald  = 0.3052478E+00 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.315263    1.058054
  FORCE total and by dimension   18.326039    2.327238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.340890  see above
  kinetic energy EKIN   =        13.140534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.200356 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2624: real time      0.3100
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135955.04 KBytes
  max/ min on nodes  :       6988.55       4292.97

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.6608: real time     11.8072


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6858: real time      3.7177
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8492: real time      3.8824

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1031990E+00  (-0.2594263E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8998356 magnetization 

  free energy =  -0.181144406533E+04  energy without entropy=  -0.181144406533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4588: real time      1.4717
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9830: real time      1.9999

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1457199E-02  (-0.1558671E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9008357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006

  free energy =  -0.181144552253E+04  energy without entropy=  -0.181144552253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0713
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2821: real time      0.2843
  RMM-DIIS:  cpu time      1.7228: real time      1.7379
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2380: real time      2.2610

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4000882E-03  (-0.3996629E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9014198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815  0.6815

  free energy =  -0.181144592262E+04  energy without entropy=  -0.181144592262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.2008: real time      1.2115
    ORTHCH:  cpu time      0.1115: real time      0.1122
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6795: real time      1.6941

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2277166E-04  (-0.4022198E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9014198 magnetization 

  free energy =  -0.181144594539E+04  energy without entropy=  -0.181144594539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8149: real time      0.8211
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0619: real time      0.0621
    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  =     -1811.44594539 eV

  energy  without entropy=    -1811.44594539  energy(sigma->0) =    -1811.44594539
 
 d Force = 0.1048612E+00[ 0.458E-01, 0.164E+00]  d Energy = 0.1050553E+00-0.194E-03
 d Force = 0.2710759E+00[ 0.242E-01, 0.518E+00]  d Ewald  = 0.2708702E+00 0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.404911    1.050481
  FORCE total and by dimension   18.194868    2.392596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.445945  see above
  kinetic energy EKIN   =        13.245125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.200821 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2587: real time      0.2722
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135962.45 KBytes
  max/ min on nodes  :       6988.59       4294.92

    ORTHCH:  cpu time      0.2849: real time      0.2872
     LOOP+:  cpu time     11.5483: real time     11.6645


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7889: real time      3.8198
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9526: real time      3.9850

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8725656E-01  (-0.2120827E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.8991377 magnetization 

  free energy =  -0.181153317918E+04  energy without entropy=  -0.181153317918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.5166: real time      1.5293
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0431: real time      2.0601

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1358653E-02  (-0.1455810E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.8998714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536

  free energy =  -0.181153453783E+04  energy without entropy=  -0.181153453783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3397: real time      0.3448
  RMM-DIIS:  cpu time      1.7413: real time      1.7564
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3152: real time      2.3373

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3727852E-03  (-0.3775659E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9003020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  0.6324  0.6324

  free energy =  -0.181153491062E+04  energy without entropy=  -0.181153491062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2801: real time      0.2824
  RMM-DIIS:  cpu time      1.1808: real time      1.1912
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6318

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1731573E-04  (-0.3722127E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9003020 magnetization 

  free energy =  -0.181153492793E+04  energy without entropy=  -0.181153492793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7949: real time      0.8010
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1811.53492793 eV

  energy  without entropy=    -1811.53492793  energy(sigma->0) =    -1811.53492793
 
 d Force = 0.8880193E-01[ 0.291E-01, 0.149E+00]  d Energy = 0.8898254E-01-0.181E-03
 d Force = 0.2102857E+00[-0.430E-01, 0.464E+00]  d Ewald  = 0.2101064E+00 0.179E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.1074


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.476159    1.044300
  FORCE total and by dimension   18.087807    2.491806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.534928  see above
  kinetic energy EKIN   =        13.333708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.201220 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3196: real time      0.3522
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135948.45 KBytes
  max/ min on nodes  :       6990.10       4294.01

    ORTHCH:  cpu time      0.2867: real time      0.2889
     LOOP+:  cpu time     11.7712: real time     11.9186


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.6299: real time      3.6617
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7937: real time      3.8270

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6786925E-01  (-0.2309249E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.8981014 magnetization 

  free energy =  -0.181160277986E+04  energy without entropy=  -0.181160277986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2895: real time      0.2919
  RMM-DIIS:  cpu time      1.5373: real time      1.5504
    ORTHCH:  cpu time      0.0996: real time      0.1001
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0897: real time      2.1071

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.1678542E-02  (-0.1777455E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.8990865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6017
  0.6017

  free energy =  -0.181160445841E+04  energy without entropy=  -0.181160445841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.7427: real time      1.7581
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2569: real time      2.2764

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4722530E-03  (-0.4795133E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.8995614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.6694  0.6694

  free energy =  -0.181160493066E+04  energy without entropy=  -0.181160493066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1015
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2839
  RMM-DIIS:  cpu time      1.3088: real time      1.3215
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7814: real time      1.7980

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2098267E-04  (-0.4443414E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.8995614 magnetization 

  free energy =  -0.181160495164E+04  energy without entropy=  -0.181160495164E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0486: real time      0.0489
    FORNL :  cpu time      0.7995: real time      0.8053
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1811.60495164 eV

  energy  without entropy=    -1811.60495164  energy(sigma->0) =    -1811.60495164
 
 d Force = 0.6982364E-01[ 0.961E-02, 0.130E+00]  d Energy = 0.7002371E-01-0.200E-03
 d Force = 0.1256783E+00[-0.133E+00, 0.385E+00]  d Ewald  = 0.1255251E+00 0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.527920    1.039955
  FORCE total and by dimension   18.012555    2.574758
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.604952  see above
  kinetic energy EKIN   =        13.403380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.201571 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2581: real time      0.3041
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135947.52 KBytes
  max/ min on nodes  :       6988.89       4296.09

    ORTHCH:  cpu time      0.2852: real time      0.2873
     LOOP+:  cpu time     11.7067: real time     11.8537


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.6262: real time      3.6577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.7894: real time      3.8224

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4691506E-01  (-0.3385277E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8982737 magnetization 

  free energy =  -0.181165184572E+04  energy without entropy=  -0.181165184572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0873
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2912: real time      0.2936
  RMM-DIIS:  cpu time      1.5064: real time      1.5198
    ORTHCH:  cpu time      0.0715: real time      0.0726
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0533: real time      2.0714

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1748038E-02  (-0.1896770E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8987745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.181165359376E+04  energy without entropy=  -0.181165359376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7251: real time      1.7400
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2399: real time      2.2590

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4737577E-03  (-0.4793907E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8991028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  0.7509  0.7509

  free energy =  -0.181165406752E+04  energy without entropy=  -0.181165406752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0194
    EDDIAG:  cpu time      0.2795: real time      0.2835
  RMM-DIIS:  cpu time      1.3028: real time      1.3140
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7393: real time      1.7559

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.1341035E-04  (-0.5134690E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8991028 magnetization 

  free energy =  -0.181165408093E+04  energy without entropy=  -0.181165408093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8021: real time      0.8082
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.65408093 eV

  energy  without entropy=    -1811.65408093  energy(sigma->0) =    -1811.65408093
 
 d Force = 0.4891590E-01[-0.115E-01, 0.109E+00]  d Energy = 0.4912928E-01-0.213E-03
 d Force = 0.2153567E-01[-0.242E+00, 0.285E+00]  d Ewald  = 0.2140930E-01 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.558815    1.037618
  FORCE total and by dimension   17.972073    2.640961
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.654081  see above
  kinetic energy EKIN   =        13.452221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.201860 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2552: real time      0.3076
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135944.77 KBytes
  max/ min on nodes  :       6989.27       4297.03

    ORTHCH:  cpu time      0.2845: real time      0.2869
     LOOP+:  cpu time     11.6042: real time     11.7605


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6171: real time      3.6488
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.7802: real time      3.8134

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2517741E-01  (-0.2782811E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8979878 magnetization 

  free energy =  -0.181167924493E+04  energy without entropy=  -0.181167924493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0702
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2921: real time      0.2945
  RMM-DIIS:  cpu time      1.4873: real time      1.5005
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0151: real time      2.0323

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1642916E-02  (-0.1783832E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8985269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6257
  0.6257

  free energy =  -0.181168088784E+04  energy without entropy=  -0.181168088784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0985: real time      0.0993
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3139: real time      0.3163
  RMM-DIIS:  cpu time      1.7476: real time      1.7626
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3267: real time      2.3461

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4648660E-03  (-0.4697850E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8988845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  0.7502  0.7502

  free energy =  -0.181168135271E+04  energy without entropy=  -0.181168135271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1136: real time      0.1144
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.2395: real time      1.2508
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7263: real time      1.7415

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1605548E-04  (-0.4792709E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.8988845 magnetization 

  free energy =  -0.181168136876E+04  energy without entropy=  -0.181168136876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8025: real time      0.8083
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.68136876 eV

  energy  without entropy=    -1811.68136876  energy(sigma->0) =    -1811.68136876
 
 d Force = 0.2707887E-01[-0.335E-01, 0.876E-01]  d Energy = 0.2728784E-01-0.209E-03
 d Force =-0.9675985E-01[-0.364E+00, 0.170E+00]  d Ewald  =-0.9686407E-01 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.571432    1.037406
  FORCE total and by dimension   17.968405    2.690542
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.681369  see above
  kinetic energy EKIN   =        13.479306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202062 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2573: real time      0.2969
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135938.06 KBytes
  max/ min on nodes  :       6987.20       4297.17

    ORTHCH:  cpu time      0.2859: real time      0.2882
     LOOP+:  cpu time     11.6346: real time     11.7737


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0758
    SETDIJ:  cpu time      0.0210: real time      0.0211
     EDDAV:  cpu time      3.8228: real time      3.8564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.9972: real time      4.0324

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3798119E-02  (-0.2490506E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8982582 magnetization 

  free energy =  -0.181168515083E+04  energy without entropy=  -0.181168515083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2877: real time      0.2901
  RMM-DIIS:  cpu time      1.4742: real time      1.4881
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9961: real time      2.0142

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1529972E-02  (-0.1660608E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8986043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549

  free energy =  -0.181168668080E+04  energy without entropy=  -0.181168668080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.7329: real time      1.7488
    ORTHCH:  cpu time      0.0706: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2479: real time      2.2682

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4349674E-03  (-0.4387336E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8989446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  0.6903  0.6903

  free energy =  -0.181168711577E+04  energy without entropy=  -0.181168711577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0723
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2803: real time      0.2826
  RMM-DIIS:  cpu time      1.2169: real time      1.2285
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6548: real time      1.6744

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1717125E-04  (-0.4378279E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8989446 magnetization 

  free energy =  -0.181168713294E+04  energy without entropy=  -0.181168713294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0755
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8221: real time      0.8302
    FORCOR:  cpu time      0.1369: real time      0.1377
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.68713294 eV

  energy  without entropy=    -1811.68713294  energy(sigma->0) =    -1811.68713294
 
 d Force = 0.5558650E-02[-0.546E-01, 0.657E-01]  d Energy = 0.5764175E-02-0.206E-03
 d Force =-0.2228891E+00[-0.492E+00, 0.463E-01]  d Ewald  =-0.2229683E+00 0.793E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.560434    1.039279
  FORCE total and by dimension   18.000838    2.718126
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.687133  see above
  kinetic energy EKIN   =        13.484953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202180 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.5031: real time      0.5213
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135930.24 KBytes
  max/ min on nodes  :       6988.73       4297.09

    ORTHCH:  cpu time      0.2848: real time      0.2871
     LOOP+:  cpu time     11.9592: real time     12.0890


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time      3.7022: real time      3.7355
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8659: real time      3.9007

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1623133E-01  (-0.2621879E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.8989491 magnetization 

  free energy =  -0.181167088444E+04  energy without entropy=  -0.181167088444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2899: real time      0.2924
  RMM-DIIS:  cpu time      1.4915: real time      1.5053
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0148: real time      2.0328

 eigenvalue-minimisations  :  1529
 total energy-change (2. order) :-0.1715025E-02  (-0.1836640E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.8990698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612

  free energy =  -0.181167259946E+04  energy without entropy=  -0.181167259946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2791: real time      0.2817
  RMM-DIIS:  cpu time      1.7892: real time      1.8062
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3030: real time      2.3245

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4712395E-03  (-0.4770575E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.8991735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  0.7252  0.7252

  free energy =  -0.181167307070E+04  energy without entropy=  -0.181167307070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2799: real time      0.2823
  RMM-DIIS:  cpu time      1.2227: real time      1.2340
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6589: real time      1.6739

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2401488E-04  (-0.4697952E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.8991735 magnetization 

  free energy =  -0.181167309472E+04  energy without entropy=  -0.181167309472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8013: real time      0.8075
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1811.67309472 eV

  energy  without entropy=    -1811.67309472  energy(sigma->0) =    -1811.67309472
 
 d Force =-0.1431047E-01[-0.739E-01, 0.453E-01]  d Energy =-0.1403822E-01-0.272E-03
 d Force =-0.3501403E+00[-0.620E+00,-0.803E-01]  d Ewald  =-0.3502047E+00 0.644E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.529167    1.043046
  FORCE total and by dimension   18.066086    2.727049
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.673095  see above
  kinetic energy EKIN   =        13.470809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202286 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2572: real time      0.2963
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135924.71 KBytes
  max/ min on nodes  :       6989.25       4298.02

    ORTHCH:  cpu time      0.2852: real time      0.2875
     LOOP+:  cpu time     11.6275: real time     11.7711


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0662
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7813: real time      3.8156
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9465: real time      3.9822

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3312875E-01  (-0.2355762E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8998268 magnetization 

  free energy =  -0.181163994195E+04  energy without entropy=  -0.181163994195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0678
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2874: real time      0.2899
  RMM-DIIS:  cpu time      1.4754: real time      1.4884
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9972: real time      2.0152

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.1577422E-02  (-0.1708383E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8997815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  0.7299

  free energy =  -0.181164151937E+04  energy without entropy=  -0.181164151937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3895: real time      0.3921
  RMM-DIIS:  cpu time      1.7655: real time      1.7811
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3879: real time      2.4078

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4568317E-03  (-0.4563226E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8998465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7145
  0.7145  0.7145

  free energy =  -0.181164197620E+04  energy without entropy=  -0.181164197620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2804: real time      0.2826
  RMM-DIIS:  cpu time      1.2411: real time      1.2526
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6790: real time      1.6942

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2212370E-04  (-0.4223956E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.8998465 magnetization 

  free energy =  -0.181164199833E+04  energy without entropy=  -0.181164199833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8010: real time      0.8072
    FORCOR:  cpu time      0.1248: real time      0.1254
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1811.64199833 eV

  energy  without entropy=    -1811.64199833  energy(sigma->0) =    -1811.64199833
 
 d Force =-0.3134548E-01[-0.900E-01, 0.273E-01]  d Energy =-0.3109639E-01-0.249E-03
 d Force =-0.4717497E+00[-0.741E+00,-0.203E+00]  d Ewald  =-0.4717925E+00 0.429E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.477401    1.048393
  FORCE total and by dimension   18.158704    2.717550
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.641998  see above
  kinetic energy EKIN   =        13.439694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202305 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2543: real time      0.2924
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135922.44 KBytes
  max/ min on nodes  :       6989.98       4295.98

    ORTHCH:  cpu time      0.2871: real time      0.2894
     LOOP+:  cpu time     11.8150: real time     11.9609


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6941: real time      3.7263
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8589: real time      3.8928

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4661077E-01  (-0.3549924E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9009316 magnetization 

  free energy =  -0.181159536543E+04  energy without entropy=  -0.181159536543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0713
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2880: real time      0.2901
  RMM-DIIS:  cpu time      1.5152: real time      1.5405
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0383: real time      2.0699

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1704880E-02  (-0.1779071E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9005820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.181159707031E+04  energy without entropy=  -0.181159707031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0884
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.7136: real time      1.7285
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0766
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2519: real time      2.2711

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4196960E-03  (-0.4200834E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9004168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.6537  0.6537

  free energy =  -0.181159749001E+04  energy without entropy=  -0.181159749001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.2388: real time      1.2503
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6787: real time      1.6938

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2994552E-04  (-0.4596637E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9004168 magnetization 

  free energy =  -0.181159751995E+04  energy without entropy=  -0.181159751995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0909: real time      0.0914
    FORLOC:  cpu time      0.0592: real time      0.0594
    FORNL :  cpu time      0.8350: real time      0.8411
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0022: real time      0.0022
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.59751995 eV

  energy  without entropy=    -1811.59751995  energy(sigma->0) =    -1811.59751995
 
 d Force =-0.4466121E-01[-0.102E+00, 0.131E-01]  d Energy =-0.4447837E-01-0.183E-03
 d Force =-0.5816076E+00[-0.849E+00,-0.315E+00]  d Ewald  =-0.5816320E+00 0.244E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: 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     3.409664    1.054863
  FORCE total and by dimension   18.270763    2.689711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.597520  see above
  kinetic energy EKIN   =        13.395317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202203 eV

  maximum distance moved by ions :      0.79E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   346.309
 mean temperature <T/S>/<1/S>  :   346.309

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2674: real time      0.3027
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135925.79 KBytes
  max/ min on nodes  :       6990.38       4294.98

    ORTHCH:  cpu time      0.2853: real time      0.2874
     LOOP+:  cpu time     11.6848: real time     11.8441


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0667
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6690: real time      3.7004
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8347: real time      3.8678

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5493159E-01  (-0.2488561E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9017937 magnetization 

  free energy =  -0.181154255842E+04  energy without entropy=  -0.181154255842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2895: real time      0.2921
  RMM-DIIS:  cpu time      1.4884: real time      1.5017
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0150: real time      2.0326

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1411378E-02  (-0.1474315E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9014322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791

  free energy =  -0.181154396979E+04  energy without entropy=  -0.181154396979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2860: real time      0.2883
  RMM-DIIS:  cpu time      1.7355: real time      1.7514
    ORTHCH:  cpu time      0.0823: real time      0.0828
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2672: real time      2.2872

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3831309E-03  (-0.3882046E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9012891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5811
  0.5811  0.5811

  free energy =  -0.181154435292E+04  energy without entropy=  -0.181154435292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2866: real time      0.2891
  RMM-DIIS:  cpu time      1.1679: real time      1.1789
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6257

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.2095931E-04  (-0.3753408E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9012891 magnetization 

  free energy =  -0.181154437388E+04  energy without entropy=  -0.181154437388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8011: real time      0.8074
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1811.54437388 eV

  energy  without entropy=    -1811.54437388  energy(sigma->0) =    -1811.54437388
 
 d Force =-0.5342979E-01[-0.110E+00, 0.298E-02]  d Energy =-0.5314607E-01-0.284E-03
 d Force =-0.6743448E+00[-0.939E+00,-0.410E+00]  d Ewald  =-0.6743467E+00 0.182E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0954: real time      0.1224


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.324135    1.061932
  FORCE total and by dimension   18.393206    2.645762
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.544374  see above
  kinetic energy EKIN   =        13.342202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202172 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2514: real time      0.2843
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135930.69 KBytes
  max/ min on nodes  :       6993.23       4294.72

    ORTHCH:  cpu time      0.2848: real time      0.2871
     LOOP+:  cpu time     11.5428: real time     11.7027


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8229: real time      3.8540
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9891: real time      4.0216

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5929182E-01  (-0.3055327E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9021267 magnetization 

  free energy =  -0.181148506111E+04  energy without entropy=  -0.181148506111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.3315: real time      0.3341
  RMM-DIIS:  cpu time      1.5155: real time      1.5292
    ORTHCH:  cpu time      0.0730: real time      0.0735
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0820: real time      2.0999

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1819079E-02  (-0.1947643E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9019653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5866
  0.5866

  free energy =  -0.181148688018E+04  energy without entropy=  -0.181148688018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2789: real time      0.2812
  RMM-DIIS:  cpu time      1.7375: real time      1.7526
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2499: real time      2.2690

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4941649E-03  (-0.5046715E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9020140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7430
  0.7430  0.7430

  free energy =  -0.181148737435E+04  energy without entropy=  -0.181148737435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.2438: real time      1.2550
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6831: real time      1.6978

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.1596941E-04  (-0.5098958E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9020140 magnetization 

  free energy =  -0.181148739032E+04  energy without entropy=  -0.181148739032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0479
    FORNL :  cpu time      0.7986: real time      0.8044
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1811.48739032 eV

  energy  without entropy=    -1811.48739032  energy(sigma->0) =    -1811.48739032
 
 d Force =-0.5718798E-01[-0.112E+00,-0.196E-02]  d Energy =-0.5698356E-01-0.204E-03
 d Force =-0.7460588E+00[-0.101E+01,-0.485E+00]  d Ewald  =-0.7460448E+00-0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     3.218563    1.068842
  FORCE total and by dimension   18.512892    2.677876
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.487390  see above
  kinetic energy EKIN   =        13.285338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202053 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2956: real time      0.3375
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135933.04 KBytes
  max/ min on nodes  :       6991.97       4293.89

    ORTHCH:  cpu time      0.2853: real time      0.2875
     LOOP+:  cpu time     11.8348: real time     11.9778


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6178: real time      3.6487
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7840: real time      3.8164

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5765189E-01  (-0.2527741E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9033974 magnetization 

  free energy =  -0.181142972246E+04  energy without entropy=  -0.181142972246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2865: real time      0.2887
  RMM-DIIS:  cpu time      1.4980: real time      1.5108
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0167: real time      2.0335

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1576250E-02  (-0.1709259E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9030869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.181143129871E+04  energy without entropy=  -0.181143129871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.7882: real time      1.8087
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3032: real time      2.3277

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4621031E-03  (-0.4644293E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9029969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7421
  0.7421  0.7421

  free energy =  -0.181143176081E+04  energy without entropy=  -0.181143176081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.2245: real time      1.2354
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6635: real time      1.6782

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1649535E-04  (-0.4537199E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9029969 magnetization 

  free energy =  -0.181143177731E+04  energy without entropy=  -0.181143177731E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8024: real time      0.8085
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.43177731 eV

  energy  without entropy=    -1811.43177731  energy(sigma->0) =    -1811.43177731
 
 d Force =-0.5581257E-01[-0.110E+00,-0.195E-02]  d Energy =-0.5561301E-01-0.200E-03
 d Force =-0.7944460E+00[-0.105E+01,-0.537E+00]  d Ewald  =-0.7944138E+00-0.322E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     3.100757    1.075148
  FORCE total and by dimension   18.622104    2.691069
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.431777  see above
  kinetic energy EKIN   =        13.229831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.201946 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.2549: real time      0.3044
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135937.41 KBytes
  max/ min on nodes  :       6991.70       4293.56

    ORTHCH:  cpu time      0.2842: real time      0.2864
     LOOP+:  cpu time     11.5490: real time     11.7028


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8615: real time      3.8934
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0239: real time      4.0572

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5119531E-01  (-0.2638329E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9043296 magnetization 

  free energy =  -0.181138056550E+04  energy without entropy=  -0.181138056550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2899: real time      0.2928
  RMM-DIIS:  cpu time      1.4677: real time      1.4801
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9927: real time      2.0098

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447720E-02  (-0.1563387E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9037821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.181138201322E+04  energy without entropy=  -0.181138201322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2804: real time      0.2826
  RMM-DIIS:  cpu time      1.7870: real time      1.8023
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3021: real time      2.3221

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3821910E-03  (-0.3874548E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9035503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  0.7141  0.7141

  free energy =  -0.181138239541E+04  energy without entropy=  -0.181138239541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2802: real time      0.2826
  RMM-DIIS:  cpu time      1.2268: real time      1.2376
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6640: real time      1.6785

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1537467E-04  (-0.4156030E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9035503 magnetization 

  free energy =  -0.181138241079E+04  energy without entropy=  -0.181138241079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8207: real time      0.8362
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.38241079 eV

  energy  without entropy=    -1811.38241079  energy(sigma->0) =    -1811.38241079
 
 d Force =-0.4958852E-01[-0.102E+00, 0.323E-02]  d Energy =-0.4936652E-01-0.222E-03
 d Force =-0.8191864E+00[-0.107E+01,-0.566E+00]  d Ewald  =-0.8191351E+00-0.513E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.968639    1.080494
  FORCE total and by dimension   18.714702    2.693639
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.382411  see above
  kinetic energy EKIN   =        13.180513
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.201898 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.2590: real time      0.2768
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135939.58 KBytes
  max/ min on nodes  :       6993.90       4296.84

    ORTHCH:  cpu time      0.2833: real time      0.2857
     LOOP+:  cpu time     11.7841: real time     11.9114


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6454: real time      3.6759
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8088: real time      3.8409

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4067521E-01  (-0.2073941E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9044177 magnetization 

  free energy =  -0.181134172021E+04  energy without entropy=  -0.181134172021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0945: real time      0.0953
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2928: real time      0.2951
  RMM-DIIS:  cpu time      1.4686: real time      1.4811
    ORTHCH:  cpu time      0.1139: real time      0.1165
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0847: real time      0.0879
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0789: real time      2.1004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1226099E-02  (-0.1327430E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9042267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7195
  0.7195

  free energy =  -0.181134294630E+04  energy without entropy=  -0.181134294630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0824
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2799: real time      0.2821
  RMM-DIIS:  cpu time      1.7187: real time      1.7346
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2385: real time      2.2682

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3320567E-03  (-0.3326996E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9042406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6808
  0.6808  0.6808

  free energy =  -0.181134327836E+04  energy without entropy=  -0.181134327836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2786: real time      0.2808
  RMM-DIIS:  cpu time      1.1785: real time      1.1891
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6137: real time      1.6278

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.1774789E-04  (-0.3457916E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9042406 magnetization 

  free energy =  -0.181134329611E+04  energy without entropy=  -0.181134329611E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8270: real time      0.8331
    FORCOR:  cpu time      0.1237: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.34329611 eV

  energy  without entropy=    -1811.34329611  energy(sigma->0) =    -1811.34329611
 
 d Force =-0.3927040E-01[-0.912E-01, 0.127E-01]  d Energy =-0.3911468E-01-0.156E-03
 d Force =-0.8215199E+00[-0.107E+01,-0.571E+00]  d Ewald  =-0.8214434E+00-0.765E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.883092    1.084035
  FORCE total and by dimension   18.776030    2.708902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.343296  see above
  kinetic energy EKIN   =        13.141450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.201846 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.2566: real time      0.2710
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135937.36 KBytes
  max/ min on nodes  :       6993.66       4294.84

    ORTHCH:  cpu time      0.2852: real time      0.2874
     LOOP+:  cpu time     11.5492: real time     11.6758


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.5981: real time      3.6288
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.7614: real time      3.7935

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2754051E-01  (-0.1696528E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9050885 magnetization 

  free energy =  -0.181131573785E+04  energy without entropy=  -0.181131573785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0689
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2910: real time      0.2934
  RMM-DIIS:  cpu time      1.4736: real time      1.4867
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0010: real time      2.0183

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1431812E-02  (-0.1530933E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9047073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605

  free energy =  -0.181131716966E+04  energy without entropy=  -0.181131716966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.7948: real time      1.8103
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3125: real time      2.3321

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4041588E-03  (-0.4129627E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9045560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224  0.6224

  free energy =  -0.181131757382E+04  energy without entropy=  -0.181131757382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2862
  RMM-DIIS:  cpu time      1.1747: real time      1.1887
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6140: real time      1.6328

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.2046989E-04  (-0.3865967E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9045560 magnetization 

  free energy =  -0.181131759429E+04  energy without entropy=  -0.181131759429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8003: real time      0.8063
    FORCOR:  cpu time      0.1248: real time      0.1255
    FORHAR:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.31759429 eV

  energy  without entropy=    -1811.31759429  energy(sigma->0) =    -1811.31759429
 
 d Force =-0.2588402E-01[-0.773E-01, 0.255E-01]  d Energy =-0.2570182E-01-0.182E-03
 d Force =-0.8044273E+00[-0.105E+01,-0.555E+00]  d Ewald  =-0.8043219E+00-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.882468    1.085617
  FORCE total and by dimension   18.803442    2.715096
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.317594  see above
  kinetic energy EKIN   =        13.115695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.201899 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2561: real time      0.2997
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135943.06 KBytes
  max/ min on nodes  :       6994.86       4293.34

    ORTHCH:  cpu time      0.2871: real time      0.2894
     LOOP+:  cpu time     11.4722: real time     11.6188


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      5.4381: real time      6.1767
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.6010: real time      6.3410

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1239455E-01  (-0.2591905E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9048785 magnetization 

  free energy =  -0.181130517927E+04  energy without entropy=  -0.181130517927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0915
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2879: real time      0.2902
  RMM-DIIS:  cpu time      1.4621: real time      1.4746
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0088: real time      2.0256

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1451590E-02  (-0.1547455E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9049857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.181130663086E+04  energy without entropy=  -0.181130663086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2846: real time      0.2870
  RMM-DIIS:  cpu time      1.7332: real time      1.7490
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2505: real time      2.2705

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3990657E-03  (-0.4029047E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9050574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6899
  0.6899  0.6899

  free energy =  -0.181130702993E+04  energy without entropy=  -0.181130702993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2835: real time      0.2859
  RMM-DIIS:  cpu time      1.1831: real time      1.1940
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6377

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.1670139E-04  (-0.3963192E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9050574 magnetization 

  free energy =  -0.181130704663E+04  energy without entropy=  -0.181130704663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8354: real time      0.8514
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.30704663 eV

  energy  without entropy=    -1811.30704663  energy(sigma->0) =    -1811.30704663
 
 d Force =-0.1078728E-01[-0.620E-01, 0.405E-01]  d Energy =-0.1054766E-01-0.240E-03
 d Force =-0.7722594E+00[-0.102E+01,-0.523E+00]  d Ewald  =-0.7721250E+00-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     2.867238    1.085034
  FORCE total and by dimension   18.793343    2.708624
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.307047  see above
  kinetic energy EKIN   =        13.104946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202100 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2576: real time      0.2702
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135946.45 KBytes
  max/ min on nodes  :       6995.64       4291.42

    ORTHCH:  cpu time      0.2845: real time      0.2868
     LOOP+:  cpu time     13.3104: real time     14.1418


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time      3.7309: real time      3.7618
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8984: real time      3.9308

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2882580E-02  (-0.3349203E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9052579 magnetization 

  free energy =  -0.181130991251E+04  energy without entropy=  -0.181130991251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2928: real time      0.2952
  RMM-DIIS:  cpu time      1.4661: real time      1.4789
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9948: real time      2.0116

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1571146E-02  (-0.1703197E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9049928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.181131148365E+04  energy without entropy=  -0.181131148365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0865
    SETDIJ:  cpu time      0.0220: real time      0.0221
    EDDIAG:  cpu time      0.3131: real time      0.3155
  RMM-DIIS:  cpu time      1.7453: real time      1.7603
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3144: real time      2.3334

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.3797167E-03  (-0.3841809E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9048339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7407
  0.7407  0.7407

  free energy =  -0.181131186337E+04  energy without entropy=  -0.181131186337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.2295: real time      1.2405
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6684: real time      1.6832

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.1413761E-04  (-0.4556058E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9048339 magnetization 

  free energy =  -0.181131187751E+04  energy without entropy=  -0.181131187751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7997: real time      0.8054
    FORCOR:  cpu time      0.1243: real time      0.1251
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1811.31187751 eV

  energy  without entropy=    -1811.31187751  energy(sigma->0) =    -1811.31187751
 
 d Force = 0.4640656E-02[-0.467E-01, 0.560E-01]  d Energy = 0.4830880E-02-0.190E-03
 d Force =-0.7303527E+00[-0.980E+00,-0.480E+00]  d Ewald  =-0.7301916E+00-0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.1060


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.840539    1.082565
  FORCE total and by dimension   18.750578    2.692396
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.311878  see above
  kinetic energy EKIN   =        13.109539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202339 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.2594: real time      0.2921
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135936.92 KBytes
  max/ min on nodes  :       6995.91       4292.93

    ORTHCH:  cpu time      0.2850: real time      0.2871
     LOOP+:  cpu time     11.6611: real time     11.8037


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1017
    SETDIJ:  cpu time      0.0231: real time      0.0232
     EDDAV:  cpu time      4.4575: real time      4.4913
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0868: real time      0.0872
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.6722: real time      4.7077

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1735884E-01  (-0.1889392E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9041549 magnetization 

  free energy =  -0.181132922221E+04  energy without entropy=  -0.181132922221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0715
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.9034: real time      0.9074
  RMM-DIIS:  cpu time      2.7044: real time      2.7226
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8471: real time      3.8711

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1296264E-02  (-0.1421210E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9046621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167

  free energy =  -0.181133051847E+04  energy without entropy=  -0.181133051847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.8355: real time      1.8873
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3512: real time      2.4080

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3713712E-03  (-0.3781166E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9049456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7417
  0.7417  0.7417

  free energy =  -0.181133088984E+04  energy without entropy=  -0.181133088984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.1456: real time      1.1555
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5846: real time      1.5981

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.7122639E-05  (-0.3803915E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9049456 magnetization 

  free energy =  -0.181133089697E+04  energy without entropy=  -0.181133089697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8000: real time      0.8060
    FORCOR:  cpu time      0.1244: real time      0.1252
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.33089697 eV

  energy  without entropy=    -1811.33089697  energy(sigma->0) =    -1811.33089697
 
 d Force = 0.1883792E-01[-0.333E-01, 0.709E-01]  d Energy = 0.1901946E-01-0.182E-03
 d Force =-0.6842566E+00[-0.936E+00,-0.432E+00]  d Ewald  =-0.6840733E+00-0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.802472    1.078242
  FORCE total and by dimension   18.675701    2.666800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.330897  see above
  kinetic energy EKIN   =        13.128243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.202654 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2557: real time      0.2821
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135940.00 KBytes
  max/ min on nodes  :       6997.55       4292.43

    ORTHCH:  cpu time      0.2882: real time      0.2905
     LOOP+:  cpu time     14.2405: real time     14.4125


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7613: real time      3.7945
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9269: real time      3.9616

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2870721E-01  (-0.2657311E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9047038 magnetization 

  free energy =  -0.181135959705E+04  energy without entropy=  -0.181135959705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1018
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2941: real time      0.2966
  RMM-DIIS:  cpu time      1.4575: real time      1.4700
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0185: real time      2.0360

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1428064E-02  (-0.1572146E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9045994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822

  free energy =  -0.181136102512E+04  energy without entropy=  -0.181136102512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0688
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2809: real time      0.2831
  RMM-DIIS:  cpu time      1.7613: real time      1.7762
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2780: real time      2.2968

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3823330E-03  (-0.3851833E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9044790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7315
  0.7315  0.7315

  free energy =  -0.181136140745E+04  energy without entropy=  -0.181136140745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      1.2190: real time      1.2298
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6583: real time      1.6727

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.1207161E-04  (-0.4198602E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9044790 magnetization 

  free energy =  -0.181136141952E+04  energy without entropy=  -0.181136141952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7991: real time      0.8049
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.36141952 eV

  energy  without entropy=    -1811.36141952  energy(sigma->0) =    -1811.36141952
 
 d Force = 0.3033357E-01[-0.227E-01, 0.834E-01]  d Energy = 0.3052255E-01-0.189E-03
 d Force =-0.6393039E+00[-0.895E+00,-0.384E+00]  d Ewald  =-0.6390999E+00-0.204E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.749522    1.072563
  FORCE total and by dimension   18.577328    2.627489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.361420  see above
  kinetic energy EKIN   =        13.158377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.203042 eV

  maximum distance moved by ions :      0.94E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   341.008
 mean temperature <T/S>/<1/S>  :   341.008

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2696: real time      0.3185
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135942.22 KBytes
  max/ min on nodes  :       6998.89       4291.59

    ORTHCH:  cpu time      0.2843: real time      0.2864
     LOOP+:  cpu time     11.6738: real time     11.8230


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8194: real time      3.8507
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9843: real time      4.0171

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3637330E-01  (-0.1557863E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -31.9032266 magnetization 

  free energy =  -0.181139778074E+04  energy without entropy=  -0.181139778074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0865
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3219: real time      0.3243
  RMM-DIIS:  cpu time      1.4855: real time      1.4980
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0759
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0613: real time      2.0780

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1308338E-02  (-0.1420729E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -31.9040126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.181139908908E+04  energy without entropy=  -0.181139908908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.7351: real time      1.7509
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2492: real time      2.2692

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3811672E-03  (-0.3890549E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -31.9043435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  0.7160  0.7160

  free energy =  -0.181139947025E+04  energy without entropy=  -0.181139947025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.1806: real time      1.1911
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6227: real time      1.6368

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.1480011E-04  (-0.3751604E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -31.9043435 magnetization 

  free energy =  -0.181139948505E+04  energy without entropy=  -0.181139948505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8209: real time      0.8270
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1811.39948505 eV

  energy  without entropy=    -1811.39948505  energy(sigma->0) =    -1811.39948505
 
 d Force = 0.3785364E-01[-0.166E-01, 0.923E-01]  d Energy = 0.3806553E-01-0.212E-03
 d Force =-0.5999052E+00[-0.860E+00,-0.340E+00]  d Ewald  =-0.5996792E+00-0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0942


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.724964    1.065980
  FORCE total and by dimension   18.463313    2.576642
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.399485  see above
  kinetic energy EKIN   =        13.195981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.203504 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2555: real time      0.2948
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135942.05 KBytes
  max/ min on nodes  :       6999.70       4292.26

    ORTHCH:  cpu time      0.2871: real time      0.2895
     LOOP+:  cpu time     11.7241: real time     11.8623


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7206: real time      3.7562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8857: real time      3.9228

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3925451E-01  (-0.2481115E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9031846 magnetization 

  free energy =  -0.181143872476E+04  energy without entropy=  -0.181143872476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.1005
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.4614: real time      1.4740
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0187: real time      2.0352

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1383037E-02  (-0.1521065E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9036076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  0.7299

  free energy =  -0.181144010780E+04  energy without entropy=  -0.181144010780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2797: real time      0.2820
  RMM-DIIS:  cpu time      1.7325: real time      1.7477
    ORTHCH:  cpu time      0.0696: real time      0.0700
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2470: real time      2.2662

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3666406E-03  (-0.3674919E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9037972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024  0.7024

  free energy =  -0.181144047444E+04  energy without entropy=  -0.181144047444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3711: real time      0.3739
  RMM-DIIS:  cpu time      1.1799: real time      1.1906
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7082: real time      1.7230

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1561306E-04  (-0.3940107E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9037972 magnetization 

  free energy =  -0.181144049005E+04  energy without entropy=  -0.181144049005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7986: real time      0.8044
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.44049005 eV

  energy  without entropy=    -1811.44049005  energy(sigma->0) =    -1811.44049005
 
 d Force = 0.4073761E-01[-0.149E-01, 0.964E-01]  d Energy = 0.4100500E-01-0.267E-03
 d Force =-0.5691749E+00[-0.834E+00,-0.304E+00]  d Ewald  =-0.5689429E+00-0.232E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.780859    1.059195
  FORCE total and by dimension   18.345797    2.514823
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.440490  see above
  kinetic energy EKIN   =        13.236444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.204046 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2656: real time      0.2787
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135936.95 KBytes
  max/ min on nodes  :       7001.26       4291.00

    ORTHCH:  cpu time      0.2849: real time      0.2870
     LOOP+:  cpu time     11.6633: real time     11.7815


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6502: real time      3.6808
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8133: real time      3.8453

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3724349E-01  (-0.1829185E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9024570 magnetization 

  free energy =  -0.181147771793E+04  energy without entropy=  -0.181147771793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.5158: real time      1.5290
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0417: real time      2.0589

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1247076E-02  (-0.1321093E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9032991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399

  free energy =  -0.181147896501E+04  energy without entropy=  -0.181147896501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7196: real time      1.7346
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2346: real time      2.2536

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3203265E-03  (-0.3242185E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9036653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6226
  0.6226  0.6226

  free energy =  -0.181147928533E+04  energy without entropy=  -0.181147928533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2823: real time      0.2858
  RMM-DIIS:  cpu time      1.1609: real time      1.1718
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6008: real time      1.6164

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2028859E-04  (-0.3510382E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9036653 magnetization 

  free energy =  -0.181147930562E+04  energy without entropy=  -0.181147930562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0758
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8636: real time      0.8704
    FORCOR:  cpu time      0.1260: real time      0.1266
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.47930562 eV

  energy  without entropy=    -1811.47930562  energy(sigma->0) =    -1811.47930562
 
 d Force = 0.3856602E-01[-0.188E-01, 0.959E-01]  d Energy = 0.3881557E-01-0.250E-03
 d Force =-0.5487754E+00[-0.818E+00,-0.279E+00]  d Ewald  =-0.5485354E+00-0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     2.879675    1.052971
  FORCE total and by dimension   18.237987    2.440068
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.479306  see above
  kinetic energy EKIN   =        13.274740
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.204565 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2541: real time      0.2960
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135931.96 KBytes
  max/ min on nodes  :       7000.95       4292.11

    ORTHCH:  cpu time      0.3003: real time      0.3027
     LOOP+:  cpu time     11.5508: real time     11.6923


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6549: real time      3.6865
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8163: real time      3.8494

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2947469E-01  (-0.1815606E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9025531 magnetization 

  free energy =  -0.181150876002E+04  energy without entropy=  -0.181150876002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2892: real time      0.2917
  RMM-DIIS:  cpu time      1.5216: real time      1.5341
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0463: real time      2.0630

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1459216E-02  (-0.1582591E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9030172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087

  free energy =  -0.181151021924E+04  energy without entropy=  -0.181151021924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.7267: real time      1.7422
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1305: real time      0.1313
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3002: real time      2.3201

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4066705E-03  (-0.4175509E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9032074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941  0.6941

  free energy =  -0.181151062591E+04  energy without entropy=  -0.181151062591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0689
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2800: real time      0.2822
  RMM-DIIS:  cpu time      1.1936: real time      1.2040
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6315: real time      1.6461

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.9188392E-05  (-0.4080687E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9032074 magnetization 

  free energy =  -0.181151063510E+04  energy without entropy=  -0.181151063510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0536: real time      0.0538
    FORNL :  cpu time      0.7985: real time      0.8042
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1811.51063510 eV

  energy  without entropy=    -1811.51063510  energy(sigma->0) =    -1811.51063510
 
 d Force = 0.3107467E-01[-0.278E-01, 0.899E-01]  d Energy = 0.3132948E-01-0.255E-03
 d Force =-0.5384177E+00[-0.812E+00,-0.265E+00]  d Ewald  =-0.5381816E+00-0.236E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0911


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.025939    1.048053
  FORCE total and by dimension   18.152810    2.385280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.510635  see above
  kinetic energy EKIN   =        13.305579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.205056 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.2586: real time      0.2758
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135933.63 KBytes
  max/ min on nodes  :       7004.05       4290.97

    ORTHCH:  cpu time      0.2855: real time      0.2876
     LOOP+:  cpu time     11.5813: real time     11.6969


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.7525: real time      3.7832
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9149: real time      3.9471

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1713595E-01  (-0.2384280E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9019301 magnetization 

  free energy =  -0.181152776186E+04  energy without entropy=  -0.181152776186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0208: real time      0.0209
    EDDIAG:  cpu time      0.2899: real time      0.2922
  RMM-DIIS:  cpu time      1.4692: real time      1.4825
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9939: real time      2.0111

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1583109E-02  (-0.1729895E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9028017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327

  free energy =  -0.181152934497E+04  energy without entropy=  -0.181152934497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1018
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.7392: real time      1.7543
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2894: real time      2.3095

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4441492E-03  (-0.4495291E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9032012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  0.7924  0.7924

  free energy =  -0.181152978912E+04  energy without entropy=  -0.181152978912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0951
    SETDIJ:  cpu time      0.0242: real time      0.0243
    EDDIAG:  cpu time      0.3161: real time      0.3185
  RMM-DIIS:  cpu time      1.2660: real time      1.2771
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7719: real time      1.7868

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.1549118E-04  (-0.4762088E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9032012 magnetization 

  free energy =  -0.181152980461E+04  energy without entropy=  -0.181152980461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8023: real time      0.8084
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1811.52980461 eV

  energy  without entropy=    -1811.52980461  energy(sigma->0) =    -1811.52980461
 
 d Force = 0.1888846E-01[-0.412E-01, 0.790E-01]  d Energy = 0.1916951E-01-0.281E-03
 d Force =-0.5361047E+00[-0.813E+00,-0.260E+00]  d Ewald  =-0.5358765E+00-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0942


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.216334    1.044884
  FORCE total and by dimension   18.097928    2.713871
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.529805  see above
  kinetic energy EKIN   =        13.324286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.205519 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2544: real time      0.2989
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135926.80 KBytes
  max/ min on nodes  :       7004.13       4290.70

    ORTHCH:  cpu time      0.2843: real time      0.2866
     LOOP+:  cpu time     11.7530: real time     11.8979


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.7554: real time      3.7872
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.1076: real time      0.1082
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9529: real time      3.9863

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1513608E-02  (-0.2131544E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9028031 magnetization 

  free energy =  -0.181153130273E+04  energy without entropy=  -0.181153130273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2917: real time      0.2942
  RMM-DIIS:  cpu time      1.4852: real time      1.4980
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0116: real time      2.0285

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1353440E-02  (-0.1495210E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9030791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.181153265617E+04  energy without entropy=  -0.181153265617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3007: real time      0.3031
  RMM-DIIS:  cpu time      1.7246: real time      1.7393
    ORTHCH:  cpu time      0.0711: real time      0.0721
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2583: real time      2.2779

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3797423E-03  (-0.3847578E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9032024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7361
  0.7361  0.7361

  free energy =  -0.181153303591E+04  energy without entropy=  -0.181153303591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2929: real time      0.2955
  RMM-DIIS:  cpu time      1.2008: real time      1.2114
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6513: real time      1.6657

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.9052666E-05  (-0.4079179E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9032024 magnetization 

  free energy =  -0.181153304496E+04  energy without entropy=  -0.181153304496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0758
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8825: real time      0.8885
    FORCOR:  cpu time      0.1363: real time      0.1369
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.53304496 eV

  energy  without entropy=    -1811.53304496  energy(sigma->0) =    -1811.53304496
 
 d Force = 0.2954937E-02[-0.582E-01, 0.641E-01]  d Energy = 0.3240351E-02-0.285E-03
 d Force =-0.5383306E+00[-0.816E+00,-0.260E+00]  d Ewald  =-0.5381156E+00-0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.451071    1.044324
  FORCE total and by dimension   18.088226    3.060678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.533045  see above
  kinetic energy EKIN   =        13.327138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.205907 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2568: real time      0.2953
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135924.85 KBytes
  max/ min on nodes  :       7003.27       4292.03

    ORTHCH:  cpu time      0.2850: real time      0.2871
     LOOP+:  cpu time     11.7522: real time     11.8894


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8193: real time      3.8559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9823: real time      4.0203

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1697391E-01  (-0.2208909E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9027504 magnetization 

  free energy =  -0.181151606200E+04  energy without entropy=  -0.181151606200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2937: real time      0.2961
  RMM-DIIS:  cpu time      1.4705: real time      1.4829
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9993: real time      2.0159

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1317983E-02  (-0.1415800E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9033520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486

  free energy =  -0.181151737999E+04  energy without entropy=  -0.181151737999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0949
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2846: real time      0.2869
  RMM-DIIS:  cpu time      1.7259: real time      1.7407
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2723: real time      2.2913

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3497380E-03  (-0.3525725E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9036012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108  0.7108

  free energy =  -0.181151772972E+04  energy without entropy=  -0.181151772972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0183: real time      0.0195
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.2118: real time      1.2226
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6482: real time      1.6636

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.1829237E-04  (-0.3773924E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9036012 magnetization 

  free energy =  -0.181151774802E+04  energy without entropy=  -0.181151774802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8021: real time      0.8079
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1811.51774802 eV

  energy  without entropy=    -1811.51774802  energy(sigma->0) =    -1811.51774802
 
 d Force =-0.1556055E-01[-0.775E-01, 0.463E-01]  d Energy =-0.1529694E-01-0.264E-03
 d Force =-0.5405176E+00[-0.819E+00,-0.262E+00]  d Ewald  =-0.5403299E+00-0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.716502    1.046383
  FORCE total and by dimension   18.123886    3.413765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.517748  see above
  kinetic energy EKIN   =        13.311563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206185 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2569: real time      0.2963
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135934.17 KBytes
  max/ min on nodes  :       7004.57       4292.40

    ORTHCH:  cpu time      0.2871: real time      0.2894
     LOOP+:  cpu time     11.6887: real time     11.8314


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.7493: real time      3.7818
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9119: real time      3.9457

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3657013E-01  (-0.1815965E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9036177 magnetization 

  free energy =  -0.181148115960E+04  energy without entropy=  -0.181148115960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.5045: real time      1.5176
    ORTHCH:  cpu time      0.1137: real time      0.1144
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0772: real time      2.0945

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1400579E-02  (-0.1507844E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9039550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.181148256018E+04  energy without entropy=  -0.181148256018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.7384: real time      1.7536
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2567: real time      2.2759

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4046913E-03  (-0.4090585E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9040776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738  0.6738

  free energy =  -0.181148296487E+04  energy without entropy=  -0.181148296487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.1687: real time      1.1787
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6085: real time      1.6224

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1928915E-04  (-0.3866453E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9040776 magnetization 

  free energy =  -0.181148298416E+04  energy without entropy=  -0.181148298416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8005: real time      0.8064
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1811.48298416 eV

  energy  without entropy=    -1811.48298416  energy(sigma->0) =    -1811.48298416
 
 d Force =-0.3508362E-01[-0.971E-01, 0.269E-01]  d Energy =-0.3476386E-01-0.320E-03
 d Force =-0.5373446E+00[-0.814E+00,-0.261E+00]  d Ewald  =-0.5371703E+00-0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     4.006472    1.051517
  FORCE total and by dimension   18.212812    3.771542
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.482984  see above
  kinetic energy EKIN   =        13.276564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206420 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3227: real time      0.3624
    FEWALD:  cpu time      0.0251: real time      0.0252

 real space projection operators:
  total allocation   :     135936.83 KBytes
  max/ min on nodes  :       7005.25       4293.14

    ORTHCH:  cpu time      0.3252: real time      0.3276
     LOOP+:  cpu time     11.7586: real time     11.8978


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0190
     EDDAV:  cpu time      3.7501: real time      3.7815
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.9141: real time      3.9470

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5573711E-01  (-0.2394588E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9043776 magnetization 

  free energy =  -0.181142722776E+04  energy without entropy=  -0.181142722776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0712
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2895: real time      0.2917
  RMM-DIIS:  cpu time      1.5103: real time      1.5228
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0779: real time      0.0783
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0410: real time      2.0576

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1528112E-02  (-0.1601531E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9047765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.181142875587E+04  energy without entropy=  -0.181142875587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2895: real time      0.2918
  RMM-DIIS:  cpu time      1.7465: real time      1.7615
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2701: real time      2.2891

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4147737E-03  (-0.4164715E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9049660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  0.6445  0.6445

  free energy =  -0.181142917065E+04  energy without entropy=  -0.181142917065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2887: real time      0.2912
  RMM-DIIS:  cpu time      1.2573: real time      1.2683
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7027: real time      1.7174

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2676534E-04  (-0.4174058E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9049660 magnetization 

  free energy =  -0.181142919741E+04  energy without entropy=  -0.181142919741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0758
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8043: real time      0.8103
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.42919741 eV

  energy  without entropy=    -1811.42919741  energy(sigma->0) =    -1811.42919741
 
 d Force =-0.5407966E-01[-0.116E+00, 0.797E-02]  d Energy =-0.5378674E-01-0.293E-03
 d Force =-0.5234826E+00[-0.796E+00,-0.251E+00]  d Ewald  =-0.5233402E+00-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.296195    1.059164
  FORCE total and by dimension   18.345263    4.110884
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.429197  see above
  kinetic energy EKIN   =        13.222660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206538 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2580: real time      0.2709
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135931.08 KBytes
  max/ min on nodes  :       7005.49       4290.38

    ORTHCH:  cpu time      0.2838: real time      0.2862
     LOOP+:  cpu time     11.7292: real time     11.8409


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6860: real time      3.7181
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0758: real time      0.0764
    MIXING:  cpu time      0.0112: real time      0.0113
    --------------------------------------------
      LOOP:  cpu time      3.8605: real time      3.8944

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7256181E-01  (-0.2624735E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9060273 magnetization 

  free energy =  -0.181135660884E+04  energy without entropy=  -0.181135660884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0972
    SETDIJ:  cpu time      0.0217: real time      0.0218
    EDDIAG:  cpu time      0.2907: real time      0.2932
  RMM-DIIS:  cpu time      1.4736: real time      1.4866
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0293: real time      2.0488

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1477671E-02  (-0.1565963E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9059013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  0.6094

  free energy =  -0.181135808651E+04  energy without entropy=  -0.181135808651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.7121: real time      1.7269
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2295: real time      2.2483

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3742414E-03  (-0.3791017E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9058668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  0.6634  0.6634

  free energy =  -0.181135846075E+04  energy without entropy=  -0.181135846075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0907
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.2260: real time      1.2363
    ORTHCH:  cpu time      0.0711: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6889: real time      1.7045

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1805214E-04  (-0.4083459E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9058668 magnetization 

  free energy =  -0.181135847881E+04  energy without entropy=  -0.181135847881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8013: real time      0.8071
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.35847881 eV

  energy  without entropy=    -1811.35847881  energy(sigma->0) =    -1811.35847881
 
 d Force =-0.7105111E-01[-0.132E+00,-0.966E-02]  d Energy =-0.7071861E-01-0.333E-03
 d Force =-0.4941253E+00[-0.762E+00,-0.226E+00]  d Ewald  =-0.4939997E+00-0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: 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     4.570213    1.069000
  FORCE total and by dimension   18.515615    4.421700
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.358479  see above
  kinetic energy EKIN   =        13.151860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206619 eV

  maximum distance moved by ions :      0.96E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   343.157
 mean temperature <T/S>/<1/S>  :   343.157

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2674: real time      0.2855
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135931.05 KBytes
  max/ min on nodes  :       7005.54       4290.62

    ORTHCH:  cpu time      0.2847: real time      0.2868
     LOOP+:  cpu time     11.6064: real time     11.7265


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0693
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.6814: real time      3.7126
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0769: real time      0.0774
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8484: real time      3.8811

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8594477E-01  (-0.2057221E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9068356 magnetization 

  free energy =  -0.181127251599E+04  energy without entropy=  -0.181127251599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0657
    SETDIJ:  cpu time      0.0197: real time      0.0199
    EDDIAG:  cpu time      0.2920: real time      0.2944
  RMM-DIIS:  cpu time      1.4781: real time      1.4909
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1057: real time      0.1063
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0342: real time      2.0512

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1401869E-02  (-0.1506896E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9070426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5969
  0.5969

  free energy =  -0.181127391786E+04  energy without entropy=  -0.181127391786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.7387: real time      1.7536
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2516: real time      2.2707

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3921226E-03  (-0.3982979E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9071449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7175
  0.7175  0.7175

  free energy =  -0.181127430998E+04  energy without entropy=  -0.181127430998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2802: real time      0.2826
  RMM-DIIS:  cpu time      1.1635: real time      1.1737
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5997: real time      1.6136

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.1169510E-04  (-0.3879230E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9071449 magnetization 

  free energy =  -0.181127432167E+04  energy without entropy=  -0.181127432167E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8017: real time      0.8079
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1811.27432167 eV

  energy  without entropy=    -1811.27432167  energy(sigma->0) =    -1811.27432167
 
 d Force =-0.8442776E-01[-0.145E+00,-0.240E-01]  d Energy =-0.8415713E-01-0.271E-03
 d Force =-0.4457798E+00[-0.707E+00,-0.184E+00]  d Ewald  =-0.4456787E+00-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.1076


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.805164    1.080206
  FORCE total and by dimension   18.709721    4.681916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.274322  see above
  kinetic energy EKIN   =        13.067737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206585 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2554: real time      0.2876
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135940.88 KBytes
  max/ min on nodes  :       7005.95       4293.11

    ORTHCH:  cpu time      0.3789: real time      0.3815
     LOOP+:  cpu time     11.6125: real time     11.7558


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1052: real time      0.1063
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.9319: real time      3.9673
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.1365: real time      4.1736

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9489301E-01  (-0.2540498E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9087130 magnetization 

  free energy =  -0.181117941697E+04  energy without entropy=  -0.181117941697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2906: real time      0.2930
  RMM-DIIS:  cpu time      1.4633: real time      1.4757
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9893: real time      2.0057

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1473654E-02  (-0.1609102E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9084698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.181118089062E+04  energy without entropy=  -0.181118089062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2861: real time      0.2883
  RMM-DIIS:  cpu time      1.7289: real time      1.7446
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0748
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.2495: real time      2.2691

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3857605E-03  (-0.3934312E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9083157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  0.7652  0.7652

  free energy =  -0.181118127638E+04  energy without entropy=  -0.181118127638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2230: real time      0.2242
    SETDIJ:  cpu time      0.0205: real time      0.0206
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.2103: real time      1.2215
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8085: real time      1.8236

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.9722156E-05  (-0.4431925E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9083157 magnetization 

  free energy =  -0.181118128611E+04  energy without entropy=  -0.181118128611E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.8579: real time      0.8643
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.18128611 eV

  energy  without entropy=    -1811.18128611  energy(sigma->0) =    -1811.18128611
 
 d Force =-0.9333731E-01[-0.153E+00,-0.340E-01]  d Energy =-0.9303557E-01-0.302E-03
 d Force =-0.3765650E+00[-0.631E+00,-0.122E+00]  d Ewald  =-0.3764901E+00-0.749E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.986602    1.091932
  FORCE total and by dimension   18.912819    4.880679
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.181286  see above
  kinetic energy EKIN   =        12.974727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206559 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2587: real time      0.3131
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135934.16 KBytes
  max/ min on nodes  :       7005.09       4293.74

    ORTHCH:  cpu time      0.2866: real time      0.2888
     LOOP+:  cpu time     12.0265: real time     12.1850


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0694
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7954: real time      3.8263
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9630: real time      3.9955

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9893883E-01  (-0.2199046E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9098593 magnetization 

  free energy =  -0.181108233755E+04  energy without entropy=  -0.181108233755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0701
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2894: real time      0.2921
  RMM-DIIS:  cpu time      1.4604: real time      1.4745
    ORTHCH:  cpu time      0.0923: real time      0.0929
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1084: real time      0.1090
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0407: real time      2.0632

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1364080E-02  (-0.1477940E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9098536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370

  free energy =  -0.181108370163E+04  energy without entropy=  -0.181108370163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2852
  RMM-DIIS:  cpu time      1.7566: real time      1.7749
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2727: real time      2.2956

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3756374E-03  (-0.3783532E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9098267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7528
  0.7528  0.7528

  free energy =  -0.181108407727E+04  energy without entropy=  -0.181108407727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2809: real time      0.2834
  RMM-DIIS:  cpu time      1.1910: real time      1.2031
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6281: real time      1.6441

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1590211E-04  (-0.4003743E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9098267 magnetization 

  free energy =  -0.181108409317E+04  energy without entropy=  -0.181108409317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0478: real time      0.0481
    FORNL :  cpu time      0.8054: real time      0.8123
    FORCOR:  cpu time      0.1239: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1811.08409317 eV

  energy  without entropy=    -1811.08409317  energy(sigma->0) =    -1811.08409317
 
 d Force =-0.9744758E-01[-0.156E+00,-0.392E-01]  d Energy =-0.9719294E-01-0.255E-03
 d Force =-0.2866018E+00[-0.534E+00,-0.393E-01]  d Ewald  =-0.2865358E+00-0.660E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.092703    1.103099
  FORCE total and by dimension   19.106227    4.997275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.084093  see above
  kinetic energy EKIN   =        12.877596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206497 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2534: real time      0.2928
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135939.62 KBytes
  max/ min on nodes  :       7004.98       4293.34

    ORTHCH:  cpu time      0.2843: real time      0.2865
     LOOP+:  cpu time     11.6879: real time     11.8367


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.7670: real time      3.7990
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9330: real time      3.9665

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9878872E-01  (-0.2171822E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9117604 magnetization 

  free energy =  -0.181098528855E+04  energy without entropy=  -0.181098528855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2897: real time      0.2919
  RMM-DIIS:  cpu time      1.5398: real time      1.5528
    ORTHCH:  cpu time      0.1165: real time      0.1171
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0985: real time      0.0990
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1331: real time      2.1501

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1774828E-02  (-0.1884625E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9113645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.181098706338E+04  energy without entropy=  -0.181098706338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.7339: real time      1.7484
    ORTHCH:  cpu time      0.0723: real time      0.0732
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2486: real time      2.2676

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4824519E-03  (-0.4855801E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9111554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6779
  0.6779  0.6779

  free energy =  -0.181098754583E+04  energy without entropy=  -0.181098754583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.2549: real time      1.2660
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6944: real time      1.7089

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2745092E-04  (-0.4626061E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9111554 magnetization 

  free energy =  -0.181098757328E+04  energy without entropy=  -0.181098757328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0867: real time      0.0872
    FORLOC:  cpu time      0.0529: real time      0.0531
    FORNL :  cpu time      0.8008: real time      0.8064
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.98757328 eV

  energy  without entropy=    -1810.98757328  energy(sigma->0) =    -1810.98757328
 
 d Force =-0.9673500E-01[-0.154E+00,-0.397E-01]  d Energy =-0.9651989E-01-0.215E-03
 d Force =-0.1780225E+00[-0.418E+00, 0.624E-01]  d Ewald  =-0.1779691E+00-0.534E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0908: 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     5.117515    1.113196
  FORCE total and by dimension   19.281124    5.027632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.987573  see above
  kinetic energy EKIN   =        12.781142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206431 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2551: real time      0.2944
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135936.53 KBytes
  max/ min on nodes  :       7004.49       4292.90

    ORTHCH:  cpu time      0.2838: real time      0.2858
     LOOP+:  cpu time     11.8058: real time     11.9444


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time      3.6287: real time      3.6583
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.7924: real time      3.8234

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9345212E-01  (-0.2489252E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9125428 magnetization 

  free energy =  -0.181089409370E+04  energy without entropy=  -0.181089409370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2913: real time      0.2934
  RMM-DIIS:  cpu time      1.5201: real time      1.5331
    ORTHCH:  cpu time      0.0698: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0449: real time      2.0620

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1523179E-02  (-0.1602986E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9125130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824

  free energy =  -0.181089561688E+04  energy without entropy=  -0.181089561688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.7490: real time      1.7643
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2666: real time      2.2858

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4219392E-03  (-0.4192232E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9125255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552  0.6552

  free energy =  -0.181089603882E+04  energy without entropy=  -0.181089603882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.2248: real time      1.2356
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6639: real time      1.6783

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2871282E-04  (-0.4165929E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9125255 magnetization 

  free energy =  -0.181089606754E+04  energy without entropy=  -0.181089606754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.8004: real time      0.8065
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.89606754 eV

  energy  without entropy=    -1810.89606754  energy(sigma->0) =    -1810.89606754
 
 d Force =-0.9175959E-01[-0.148E+00,-0.355E-01]  d Energy =-0.9150574E-01-0.254E-03
 d Force =-0.5474750E-01[-0.289E+00, 0.180E+00]  d Ewald  =-0.5470780E-01-0.397E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     5.056883    1.121860
  FORCE total and by dimension   19.431192    4.968207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.896068  see above
  kinetic energy EKIN   =        12.689611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206456 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2587: real time      0.2729
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135936.57 KBytes
  max/ min on nodes  :       7003.43       4294.24

    ORTHCH:  cpu time      0.2844: real time      0.2866
     LOOP+:  cpu time     11.5815: real time     11.6931


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6337: real time      3.6658
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7979: real time      3.8317

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8471212E-01  (-0.1950414E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9137864 magnetization 

  free energy =  -0.181081132670E+04  energy without entropy=  -0.181081132670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1026
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2951: real time      0.2975
  RMM-DIIS:  cpu time      1.4811: real time      1.4941
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0452: real time      2.0623

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1245812E-02  (-0.1343437E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9136576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.181081257251E+04  energy without entropy=  -0.181081257251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7890: real time      1.8047
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3051: real time      2.3250

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3325921E-03  (-0.3352052E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9136317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654  0.6654

  free energy =  -0.181081290511E+04  energy without entropy=  -0.181081290511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2808: real time      0.2830
  RMM-DIIS:  cpu time      1.1581: real time      1.1708
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5956: real time      1.6117

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.1711646E-04  (-0.3553570E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9136317 magnetization 

  free energy =  -0.181081292222E+04  energy without entropy=  -0.181081292222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7994: real time      0.8054
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.81292222 eV

  energy  without entropy=    -1810.81292222  energy(sigma->0) =    -1810.81292222
 
 d Force =-0.8339462E-01[-0.139E+00,-0.279E-01]  d Energy =-0.8314531E-01-0.249E-03
 d Force = 0.7783342E-01[-0.152E+00, 0.307E+00]  d Ewald  = 0.7786517E-01-0.317E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.1021


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.908219    1.128601
  FORCE total and by dimension   19.547940    4.816368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.812922  see above
  kinetic energy EKIN   =        12.606377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206545 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2553: real time      0.2894
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135932.67 KBytes
  max/ min on nodes  :       7004.30       4294.18

    ORTHCH:  cpu time      0.2856: real time      0.2876
     LOOP+:  cpu time     11.5242: real time     11.6708


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0194
     EDDAV:  cpu time      3.7904: real time      3.8212
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9524: real time      3.9848

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7393412E-01  (-0.1659304E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9144855 magnetization 

  free energy =  -0.181073897098E+04  energy without entropy=  -0.181073897098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0202: real time      0.0204
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.4825: real time      1.5013
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0078: real time      2.0309

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1181290E-02  (-0.1271547E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9146972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6341
  0.6341

  free energy =  -0.181074015227E+04  energy without entropy=  -0.181074015227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2850: real time      0.2874
  RMM-DIIS:  cpu time      1.7220: real time      1.7373
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2404: real time      2.2598

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3114794E-03  (-0.3162930E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9147857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6970
  0.6970  0.6970

  free energy =  -0.181074046375E+04  energy without entropy=  -0.181074046375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.1402: real time      1.1506
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5795: real time      1.5937

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.1296168E-04  (-0.3336884E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9147857 magnetization 

  free energy =  -0.181074047671E+04  energy without entropy=  -0.181074047671E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8022: real time      0.8085
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1810.74047671 eV

  energy  without entropy=    -1810.74047671  energy(sigma->0) =    -1810.74047671
 
 d Force =-0.7265828E-01[-0.128E+00,-0.175E-01]  d Energy =-0.7244551E-01-0.213E-03
 d Force = 0.2135159E+00[-0.122E-01, 0.439E+00]  d Ewald  = 0.2135306E+00-0.147E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1197


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.683639    1.133518
  FORCE total and by dimension   19.633112    4.584633
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.740477  see above
  kinetic energy EKIN   =        12.533813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206664 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2762: real time      0.3099
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135924.55 KBytes
  max/ min on nodes  :       7003.33       4292.45

    ORTHCH:  cpu time      0.2890: real time      0.2912
     LOOP+:  cpu time     11.6289: real time     11.7806


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7169: real time      3.7497
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8809: real time      3.9151

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6202338E-01  (-0.1827887E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9154636 magnetization 

  free energy =  -0.181067844037E+04  energy without entropy=  -0.181067844037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2903: real time      0.2927
  RMM-DIIS:  cpu time      1.5266: real time      1.5401
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0516: real time      2.0692

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1379663E-02  (-0.1484496E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9156050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6096
  0.6096

  free energy =  -0.181067982003E+04  energy without entropy=  -0.181067982003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0712
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.7794: real time      1.7953
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2941: real time      2.3182

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3938923E-03  (-0.4022997E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9157151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039  0.7039

  free energy =  -0.181068021393E+04  energy without entropy=  -0.181068021393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.1726: real time      1.1832
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6120: real time      1.6263

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.1188854E-04  (-0.3853498E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9157151 magnetization 

  free energy =  -0.181068022581E+04  energy without entropy=  -0.181068022581E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7986: real time      0.8043
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.68022581 eV

  energy  without entropy=    -1810.68022581  energy(sigma->0) =    -1810.68022581
 
 d Force =-0.6050719E-01[-0.115E+00,-0.565E-02]  d Energy =-0.6025090E-01-0.256E-03
 d Force = 0.3459322E+00[ 0.122E+00, 0.569E+00]  d Ewald  = 0.3459254E+00 0.682E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: 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     4.395969    1.136952
  FORCE total and by dimension   19.692594    4.285384
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.680226  see above
  kinetic energy EKIN   =        12.473344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.206882 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2584: real time      0.2718
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135927.45 KBytes
  max/ min on nodes  :       7005.61       4293.66

    ORTHCH:  cpu time      0.2854: real time      0.2876
     LOOP+:  cpu time     11.6219: real time     11.7444


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8040: real time      3.8346
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.9693: real time      4.0015

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4929414E-01  (-0.2691567E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9163009 magnetization 

  free energy =  -0.181063091978E+04  energy without entropy=  -0.181063091978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.4675: real time      1.4802
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9917: real time      2.0085

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1421807E-02  (-0.1528274E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9164275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6236

  free energy =  -0.181063234159E+04  energy without entropy=  -0.181063234159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.8169: real time      1.8324
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3322: real time      2.3517

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3810323E-03  (-0.3838368E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9164377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7418
  0.7418  0.7418

  free energy =  -0.181063272262E+04  energy without entropy=  -0.181063272262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.1957: real time      1.2062
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6356: real time      1.6497

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.1404693E-04  (-0.4111251E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9164377 magnetization 

  free energy =  -0.181063273667E+04  energy without entropy=  -0.181063273667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8473: real time      0.8570
    FORCOR:  cpu time      0.1282: real time      0.1354
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1810.63273667 eV

  energy  without entropy=    -1810.63273667  energy(sigma->0) =    -1810.63273667
 
 d Force =-0.4771707E-01[-0.103E+00, 0.712E-02]  d Energy =-0.4748915E-01-0.228E-03
 d Force = 0.4690385E+00[ 0.247E+00, 0.692E+00]  d Ewald  = 0.4690133E+00 0.252E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.057614    1.139223
  FORCE total and by dimension   19.731918    3.929325
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.632737  see above
  kinetic energy EKIN   =        12.425622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.207115 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2570: real time      0.2941
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135929.82 KBytes
  max/ min on nodes  :       7004.97       4292.70

    ORTHCH:  cpu time      0.2840: real time      0.2862
     LOOP+:  cpu time     11.7606: real time     11.9058


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6449: real time      3.6766
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8093: real time      3.8425

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3642935E-01  (-0.2639764E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9164803 magnetization 

  free energy =  -0.181059629327E+04  energy without entropy=  -0.181059629327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0690
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.5012: real time      1.5170
    ORTHCH:  cpu time      0.0804: real time      0.0816
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0380: real time      2.0595

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1436499E-02  (-0.1549402E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9167724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350

  free energy =  -0.181059772977E+04  energy without entropy=  -0.181059772977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3031: real time      0.3056
  RMM-DIIS:  cpu time      1.7371: real time      1.7525
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2734: real time      2.2930

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3745437E-03  (-0.3755839E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9169146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7383
  0.7383  0.7383

  free energy =  -0.181059810431E+04  energy without entropy=  -0.181059810431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2817: real time      0.2841
  RMM-DIIS:  cpu time      1.1980: real time      1.2090
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6364: real time      1.6510

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.1540317E-04  (-0.4177899E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9169146 magnetization 

  free energy =  -0.181059811972E+04  energy without entropy=  -0.181059811972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0740
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8003: real time      0.8062
    FORCOR:  cpu time      0.1400: real time      0.1407
    FORHAR:  cpu time      0.0719: real time      0.0722
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.59811972 eV

  energy  without entropy=    -1810.59811972  energy(sigma->0) =    -1810.59811972
 
 d Force =-0.3485548E-01[-0.896E-01, 0.199E-01]  d Energy =-0.3461695E-01-0.239E-03
 d Force = 0.5777109E+00[ 0.355E+00, 0.800E+00]  d Ewald  = 0.5776592E+00 0.517E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1220: real time      0.1305


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.692443    1.140664
  FORCE total and by dimension   19.756871    3.539829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.598120  see above
  kinetic energy EKIN   =        12.390729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.207390 eV

  maximum distance moved by ions :      0.82E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   328.135
 mean temperature <T/S>/<1/S>  :   328.135

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.3026: real time      0.3403
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135936.52 KBytes
  max/ min on nodes  :       7006.12       4291.30

    ORTHCH:  cpu time      0.2863: real time      0.2887
     LOOP+:  cpu time     11.6431: real time     11.7921


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0662
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6571: real time      3.6883
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8206: real time      3.8534

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2412381E-01  (-0.2227481E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9165325 magnetization 

  free energy =  -0.181057398050E+04  energy without entropy=  -0.181057398050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0919
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2897: real time      0.2922
  RMM-DIIS:  cpu time      1.4643: real time      1.4769
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0131: real time      2.0301

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1612803E-02  (-0.1705258E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9170384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.181057559331E+04  energy without entropy=  -0.181057559331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.7898: real time      1.8057
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3107: real time      2.3307

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4708781E-03  (-0.4734774E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9172046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709  0.6709

  free energy =  -0.181057606418E+04  energy without entropy=  -0.181057606418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.2255: real time      1.2364
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6643: real time      1.6788

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2497894E-04  (-0.4404439E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9172046 magnetization 

  free energy =  -0.181057608916E+04  energy without entropy=  -0.181057608916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8016: real time      0.8079
    FORCOR:  cpu time      0.1236: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.57608916 eV

  energy  without entropy=    -1810.57608916  energy(sigma->0) =    -1810.57608916
 
 d Force =-0.2221107E-01[-0.770E-01, 0.326E-01]  d Energy =-0.2203055E-01-0.181E-03
 d Force = 0.6678104E+00[ 0.444E+00, 0.892E+00]  d Ewald  = 0.6677354E+00 0.750E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.317038    1.141446
  FORCE total and by dimension   19.770432    3.130639
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.576089  see above
  kinetic energy EKIN   =        12.368463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.207626 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2555: real time      0.3037
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135932.77 KBytes
  max/ min on nodes  :       7005.16       4295.52

    ORTHCH:  cpu time      0.2871: real time      0.2895
     LOOP+:  cpu time     11.5919: real time     11.7402


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      4.6381: real time      5.0955
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.8023: real time      5.2612

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1181095E-01  (-0.2841064E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9165512 magnetization 

  free energy =  -0.181056425323E+04  energy without entropy=  -0.181056425323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3351: real time      0.3380
  RMM-DIIS:  cpu time      1.5344: real time      1.5486
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1029: real time      2.1217

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1659501E-02  (-0.1758563E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9171222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.181056591273E+04  energy without entropy=  -0.181056591273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.7366: real time      1.7519
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2524: real time      2.2718

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4761583E-03  (-0.4759676E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9174461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994  0.6994

  free energy =  -0.181056638889E+04  energy without entropy=  -0.181056638889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2843: real time      0.2867
  RMM-DIIS:  cpu time      1.2133: real time      1.2241
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6548: real time      1.6691

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2464071E-04  (-0.4521024E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9174461 magnetization 

  free energy =  -0.181056641353E+04  energy without entropy=  -0.181056641353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8397: real time      0.8459
    FORCOR:  cpu time      0.1423: real time      0.1430
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.56641353 eV

  energy  without entropy=    -1810.56641353  energy(sigma->0) =    -1810.56641353
 
 d Force =-0.9851653E-02[-0.644E-01, 0.447E-01]  d Energy =-0.9675631E-02-0.176E-03
 d Force = 0.7365136E+00[ 0.511E+00, 0.962E+00]  d Ewald  = 0.7364037E+00 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.1053


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.949452    1.141495
  FORCE total and by dimension   19.771267    2.715886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.566414  see above
  kinetic energy EKIN   =        12.358538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.207875 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2573: real time      0.2914
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135925.86 KBytes
  max/ min on nodes  :       7008.55       4294.90

    ORTHCH:  cpu time      0.2861: real time      0.2883
     LOOP+:  cpu time     12.6783: real time     13.2511


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6944: real time      3.7257
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8576: real time      3.8905

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3549825E-03  (-0.2854736E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9164621 magnetization 

  free energy =  -0.181056674387E+04  energy without entropy=  -0.181056674387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.3513: real time      0.3538
  RMM-DIIS:  cpu time      1.5012: real time      1.5141
    ORTHCH:  cpu time      0.0689: real time      0.0694
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0850: real time      2.1022

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1485832E-02  (-0.1574498E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9171361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584

  free energy =  -0.181056822970E+04  energy without entropy=  -0.181056822970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0732
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.7686: real time      1.7843
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2846: real time      2.3089

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4076038E-03  (-0.4072367E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9174304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  0.6973  0.6973

  free energy =  -0.181056863731E+04  energy without entropy=  -0.181056863731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.2026: real time      1.2133
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6406: real time      1.6547

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2241614E-04  (-0.4101440E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9174304 magnetization 

  free energy =  -0.181056865972E+04  energy without entropy=  -0.181056865972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8013: real time      0.8073
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.56865972 eV

  energy  without entropy=    -1810.56865972  energy(sigma->0) =    -1810.56865972
 
 d Force = 0.2127718E-02[-0.524E-01, 0.567E-01]  d Energy = 0.2246194E-02-0.118E-03
 d Force = 0.7819050E+00[ 0.554E+00, 0.101E+01]  d Ewald  = 0.7817866E+00 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.801028    1.141004
  FORCE total and by dimension   19.762763    2.701916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.568660  see above
  kinetic energy EKIN   =        12.360580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.208080 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2572: real time      0.2719
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135925.91 KBytes
  max/ min on nodes  :       7009.58       4293.43

    ORTHCH:  cpu time      0.2872: real time      0.2894
     LOOP+:  cpu time     11.6532: real time     11.7724


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.8150: real time      3.8460
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9792: real time      4.0117

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1213196E-01  (-0.1660811E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9168083 magnetization 

  free energy =  -0.181058076927E+04  energy without entropy=  -0.181058076927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2924: real time      0.2949
  RMM-DIIS:  cpu time      2.4044: real time      2.4195
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0948: real time      0.0954
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9513: real time      2.9708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1167930E-02  (-0.1243418E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9171674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.181058193720E+04  energy without entropy=  -0.181058193720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2887: real time      0.2910
  RMM-DIIS:  cpu time      1.7199: real time      1.7355
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2430: real time      2.2626

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3182094E-03  (-0.3209687E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9173021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569  0.6569

  free energy =  -0.181058225541E+04  energy without entropy=  -0.181058225541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0709
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2869: real time      0.2892
  RMM-DIIS:  cpu time      1.1906: real time      1.2062
    ORTHCH:  cpu time      0.0762: real time      0.0766
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6442: real time      1.6637

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) :-0.1592069E-04  (-0.3299389E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9173021 magnetization 

  free energy =  -0.181058227133E+04  energy without entropy=  -0.181058227133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8037: real time      0.8092
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.58227133 eV

  energy  without entropy=    -1810.58227133  energy(sigma->0) =    -1810.58227133
 
 d Force = 0.1350172E-01[-0.410E-01, 0.680E-01]  d Energy = 0.1361160E-01-0.110E-03
 d Force = 0.8033631E+00[ 0.573E+00, 0.103E+01]  d Ewald  = 0.8032257E+00 0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.940700    1.139661
  FORCE total and by dimension   19.739507    2.826096
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.582271  see above
  kinetic energy EKIN   =        12.373979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.208292 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2570: real time      0.2962
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135922.87 KBytes
  max/ min on nodes  :       7008.86       4291.62

    ORTHCH:  cpu time      0.2874: real time      0.2895
     LOOP+:  cpu time     12.6049: real time     12.7497


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.5188: real time      3.5478
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.6818: real time      3.7123

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2271785E-01  (-0.1833484E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9161225 magnetization 

  free energy =  -0.181060497326E+04  energy without entropy=  -0.181060497326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0673
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2903: real time      0.2925
  RMM-DIIS:  cpu time      1.5166: real time      1.5317
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0406: real time      2.0603

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1227247E-02  (-0.1310040E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9167407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6173
  0.6173

  free energy =  -0.181060620051E+04  energy without entropy=  -0.181060620051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2840: real time      0.2865
  RMM-DIIS:  cpu time      1.7289: real time      1.7450
    ORTHCH:  cpu time      0.0710: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2456: real time      2.2660

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3310240E-03  (-0.3347223E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9170159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  0.6932  0.6932

  free energy =  -0.181060653153E+04  energy without entropy=  -0.181060653153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.1467: real time      1.1570
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0174: real time      0.0175
    --------------------------------------------
      LOOP:  cpu time      1.6016: real time      1.6156

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.1433241E-04  (-0.3507583E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9170159 magnetization 

  free energy =  -0.181060654586E+04  energy without entropy=  -0.181060654586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0855: real time      0.0860
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8026: real time      0.8088
    FORCOR:  cpu time      0.1229: real time      0.1236
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1810.60654586 eV

  energy  without entropy=    -1810.60654586  energy(sigma->0) =    -1810.60654586
 
 d Force = 0.2415806E-01[-0.303E-01, 0.786E-01]  d Energy = 0.2427454E-01-0.116E-03
 d Force = 0.8010194E+00[ 0.567E+00, 0.103E+01]  d Ewald  = 0.8008690E+00 0.150E-03


--------------------------------------------------------------------------------------------------------


    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     3.054130    1.137577
  FORCE total and by dimension   19.703410    2.925144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.606546  see above
  kinetic energy EKIN   =        12.398020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.208526 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2561: real time      0.2956
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135922.59 KBytes
  max/ min on nodes  :       7010.66       4292.77

    ORTHCH:  cpu time      0.2862: real time      0.2886
     LOOP+:  cpu time     11.3674: real time     11.5067


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6894: real time      3.7213
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8543: real time      3.8877

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3216646E-01  (-0.2316564E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9158155 magnetization 

  free energy =  -0.181063869799E+04  energy without entropy=  -0.181063869799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0995
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2931: real time      0.2954
  RMM-DIIS:  cpu time      1.5010: real time      1.5138
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0617: real time      2.0787

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1465749E-02  (-0.1557500E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9163482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6200
  0.6200

  free energy =  -0.181064016374E+04  energy without entropy=  -0.181064016374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0711: real time      0.0719
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2801: real time      0.2825
  RMM-DIIS:  cpu time      1.7688: real time      1.7844
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2871: real time      2.3067

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4144840E-03  (-0.4165383E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9165476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7149
  0.7149  0.7149

  free energy =  -0.181064057822E+04  energy without entropy=  -0.181064057822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.2077: real time      1.2187
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6478: real time      1.6623

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.1965040E-04  (-0.4095062E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9165476 magnetization 

  free energy =  -0.181064059787E+04  energy without entropy=  -0.181064059787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8008: real time      0.8067
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.64059787 eV

  energy  without entropy=    -1810.64059787  energy(sigma->0) =    -1810.64059787
 
 d Force = 0.3390847E-01[-0.206E-01, 0.884E-01]  d Energy = 0.3405201E-01-0.144E-03
 d Force = 0.7760587E+00[ 0.539E+00, 0.101E+01]  d Ewald  = 0.7759064E+00 0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.138609    1.134152
  FORCE total and by dimension   19.644090    2.995689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.640598  see above
  kinetic energy EKIN   =        12.431787
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.208811 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2594: real time      0.3058
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135927.13 KBytes
  max/ min on nodes  :       7012.38       4292.02

    ORTHCH:  cpu time      0.2859: real time      0.2881
     LOOP+:  cpu time     11.6389: real time     11.7860


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0660
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8821: real time      3.9141
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0748
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.0437: real time      4.0775

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4044656E-01  (-0.2781675E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9152590 magnetization 

  free energy =  -0.181068102479E+04  energy without entropy=  -0.181068102479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0690
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2875: real time      0.2898
  RMM-DIIS:  cpu time      1.5020: real time      1.5152
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0267: real time      2.0440

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1603721E-02  (-0.1699446E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9158809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  0.6168

  free energy =  -0.181068262851E+04  energy without entropy=  -0.181068262851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.7413: real time      1.7571
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2582: real time      2.2781

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4550118E-03  (-0.4535705E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9161434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.6955  0.6955

  free energy =  -0.181068308352E+04  energy without entropy=  -0.181068308352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.2131: real time      1.2240
    ORTHCH:  cpu time      0.0703: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6513: real time      1.6660

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2412888E-04  (-0.4418369E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9161434 magnetization 

  free energy =  -0.181068310765E+04  energy without entropy=  -0.181068310765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8011: real time      0.8073
    FORCOR:  cpu time      0.1590: real time      0.1615
    FORHAR:  cpu time      0.0622: real time      0.0630
    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  =     -1810.68310765 eV

  energy  without entropy=    -1810.68310765  energy(sigma->0) =    -1810.68310765
 
 d Force = 0.4234446E-01[-0.123E-01, 0.970E-01]  d Energy = 0.4250978E-01-0.165E-03
 d Force = 0.7303601E+00[ 0.491E+00, 0.970E+00]  d Ewald  = 0.7302085E+00 0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.187384    1.129550
  FORCE total and by dimension   19.564374    3.031465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.683108  see above
  kinetic energy EKIN   =        12.473969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.209138 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2559: real time      0.2909
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135934.73 KBytes
  max/ min on nodes  :       7013.49       4293.10

    ORTHCH:  cpu time      0.2847: real time      0.2870
     LOOP+:  cpu time     11.8072: real time     11.9594


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0664
    SETDIJ:  cpu time      0.0188: real time      0.0190
     EDDAV:  cpu time      3.6729: real time      3.7052
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8359: real time      3.8698

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4728591E-01  (-0.3082503E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9149373 magnetization 

  free energy =  -0.181073036942E+04  energy without entropy=  -0.181073036942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0915
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.5809: real time      1.5941
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1299: real time      2.1472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1552553E-02  (-0.1657398E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9153897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.181073192198E+04  energy without entropy=  -0.181073192198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.7666: real time      1.7852
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2805: real time      2.3034

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4099426E-03  (-0.4078478E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9155427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7195
  0.7195  0.7195

  free energy =  -0.181073233192E+04  energy without entropy=  -0.181073233192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0702
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2808: real time      0.2831
  RMM-DIIS:  cpu time      1.2213: real time      1.2318
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6583: real time      1.6765

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2355134E-04  (-0.4432856E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9155427 magnetization 

  free energy =  -0.181073235547E+04  energy without entropy=  -0.181073235547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.8014: real time      0.8072
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.73235547 eV

  energy  without entropy=    -1810.73235547  energy(sigma->0) =    -1810.73235547
 
 d Force = 0.4908632E-01[-0.579E-02, 0.104E+00]  d Energy = 0.4924782E-01-0.162E-03
 d Force = 0.6666819E+00[ 0.424E+00, 0.909E+00]  d Ewald  = 0.6665349E+00 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0942


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.200090    1.123644
  FORCE total and by dimension   19.462092    3.030442
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.732355  see above
  kinetic energy EKIN   =        12.522874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.209482 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2584: real time      0.2754
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135934.97 KBytes
  max/ min on nodes  :       7015.46       4294.61

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     11.6913: real time     11.8153


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7400: real time      3.7698
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9033: real time      3.9346

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5212247E-01  (-0.1853042E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9142088 magnetization 

  free energy =  -0.181078445439E+04  energy without entropy=  -0.181078445439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0693
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4977: real time      1.5109
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0244: real time      2.0416

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.1397091E-02  (-0.1495755E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9147931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.6334

  free energy =  -0.181078585148E+04  energy without entropy=  -0.181078585148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.7906: real time      1.8056
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3059: real time      2.3250

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4177031E-03  (-0.4211132E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9150066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6962
  0.6962  0.6962

  free energy =  -0.181078626918E+04  energy without entropy=  -0.181078626918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0203: real time      0.0203
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.1668: real time      1.1771
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6085: real time      1.6223

 eigenvalue-minimisations  :  1143
 total energy-change (2. order) :-0.2071368E-04  (-0.3763157E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9150066 magnetization 

  free energy =  -0.181078628989E+04  energy without entropy=  -0.181078628989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8168: real time      0.8230
    FORCOR:  cpu time      0.1421: real time      0.1429
    FORHAR:  cpu time      0.0608: real time      0.0612
    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  =     -1810.78628989 eV

  energy  without entropy=    -1810.78628989  energy(sigma->0) =    -1810.78628989
 
 d Force = 0.5382571E-01[-0.136E-02, 0.109E+00]  d Energy = 0.5393442E-01-0.109E-03
 d Force = 0.5883929E+00[ 0.344E+00, 0.833E+00]  d Ewald  = 0.5882559E+00 0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1423: real time      0.1551


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.171724    1.116652
  FORCE total and by dimension   19.340982    2.991417
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.786290  see above
  kinetic energy EKIN   =        12.576505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.209785 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2547: real time      0.2898
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135935.07 KBytes
  max/ min on nodes  :       7016.71       4295.77

    ORTHCH:  cpu time      0.2847: real time      0.2871
     LOOP+:  cpu time     11.7077: real time     11.8519


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6505: real time      3.6814
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8148: real time      3.8472

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5444449E-01  (-0.2894656E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9143028 magnetization 

  free energy =  -0.181084071367E+04  energy without entropy=  -0.181084071367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0700
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2887: real time      0.2911
  RMM-DIIS:  cpu time      1.5056: real time      1.5211
    ORTHCH:  cpu time      0.0651: real time      0.0655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0251: real time      2.0446

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1612729E-02  (-0.1705944E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9143918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6952
  0.6952

  free energy =  -0.181084232639E+04  energy without entropy=  -0.181084232639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0680
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2853: real time      0.2876
  RMM-DIIS:  cpu time      1.7384: real time      1.7533
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2570: real time      2.2766

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4536083E-03  (-0.4509817E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9143186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7203
  0.7203  0.7203

  free energy =  -0.181084278000E+04  energy without entropy=  -0.181084278000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2817: real time      0.2841
  RMM-DIIS:  cpu time      1.2266: real time      1.2373
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6651: real time      1.6794

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2827741E-04  (-0.4531484E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9143186 magnetization 

  free energy =  -0.181084280828E+04  energy without entropy=  -0.181084280828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0758: real time      0.0762
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8110: real time      0.8166
    FORCOR:  cpu time      0.1407: real time      0.1414
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.84280828 eV

  energy  without entropy=    -1810.84280828  energy(sigma->0) =    -1810.84280828
 
 d Force = 0.5636824E-01[ 0.856E-03, 0.112E+00]  d Energy = 0.5651839E-01-0.150E-03
 d Force = 0.4995031E+00[ 0.253E+00, 0.746E+00]  d Ewald  = 0.4993765E+00 0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.097577    1.108737
  FORCE total and by dimension   19.203895    2.906486
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.842808  see above
  kinetic energy EKIN   =        12.632673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.210135 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   322.123
 mean temperature <T/S>/<1/S>  :   322.123

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2676: real time      0.2897
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135930.88 KBytes
  max/ min on nodes  :       7016.64       4298.85

    ORTHCH:  cpu time      0.2900: real time      0.2921
     LOOP+:  cpu time     11.5882: real time     11.7115


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.6301: real time      3.6594
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.7966: real time      3.8274

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5492349E-01  (-0.2026938E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9130238 magnetization 

  free energy =  -0.181089770349E+04  energy without entropy=  -0.181089770349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0688
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2902: real time      0.2925
  RMM-DIIS:  cpu time      1.4748: real time      1.4874
    ORTHCH:  cpu time      0.0700: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9987: real time      2.0164

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1316954E-02  (-0.1380181E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9136116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883

  free energy =  -0.181089902045E+04  energy without entropy=  -0.181089902045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0887
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3079: real time      0.3103
  RMM-DIIS:  cpu time      1.8402: real time      1.8554
    ORTHCH:  cpu time      0.0721: real time      0.0726
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.4061: real time      2.4255

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3702687E-03  (-0.3695019E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9138217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6740
  0.6740  0.6740

  free energy =  -0.181089939071E+04  energy without entropy=  -0.181089939071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2803: real time      0.2825
  RMM-DIIS:  cpu time      1.2049: real time      1.2154
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6424: real time      1.6563

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.2611231E-04  (-0.3684509E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9138217 magnetization 

  free energy =  -0.181089941683E+04  energy without entropy=  -0.181089941683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8006: real time      0.8066
    FORCOR:  cpu time      0.1230: real time      0.1241
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.89941683 eV

  energy  without entropy=    -1810.89941683  energy(sigma->0) =    -1810.89941683
 
 d Force = 0.5642681E-01[ 0.356E-03, 0.112E+00]  d Energy = 0.5660855E-01-0.182E-03
 d Force = 0.4047156E+00[ 0.158E+00, 0.652E+00]  d Ewald  = 0.4045942E+00 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.980635    1.099971
  FORCE total and by dimension   19.052051    2.779607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.899417  see above
  kinetic energy EKIN   =        12.688904
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.210513 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2553: real time      0.3278
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135928.38 KBytes
  max/ min on nodes  :       7016.83       4299.13

    ORTHCH:  cpu time      0.2845: real time      0.2868
     LOOP+:  cpu time     11.6234: real time     11.7932


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8519: real time      3.8842
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.0156: real time      4.0492

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5217702E-01  (-0.2620705E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9133007 magnetization 

  free energy =  -0.181095156774E+04  energy without entropy=  -0.181095156774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2875: real time      0.2899
  RMM-DIIS:  cpu time      1.4943: real time      1.5123
    ORTHCH:  cpu time      0.0694: real time      0.0699
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0147: real time      2.0368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1481382E-02  (-0.1552164E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9132931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.181095304912E+04  energy without entropy=  -0.181095304912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2856: real time      0.2879
  RMM-DIIS:  cpu time      1.7255: real time      1.7404
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2458: real time      2.2649

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3805787E-03  (-0.3818316E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9131310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6180
  0.6180  0.6180

  free energy =  -0.181095342970E+04  energy without entropy=  -0.181095342970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2791: real time      0.2813
  RMM-DIIS:  cpu time      1.2036: real time      1.2143
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6395: real time      1.6536

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.2522305E-04  (-0.3977225E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9131310 magnetization 

  free energy =  -0.181095345492E+04  energy without entropy=  -0.181095345492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7997: real time      0.8054
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.95345492 eV

  energy  without entropy=    -1810.95345492  energy(sigma->0) =    -1810.95345492
 
 d Force = 0.5389251E-01[-0.264E-02, 0.110E+00]  d Energy = 0.5403809E-01-0.146E-03
 d Force = 0.3091893E+00[ 0.621E-01, 0.556E+00]  d Ewald  = 0.3090789E+00 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     2.817268    1.090929
  FORCE total and by dimension   18.895445    2.680652
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.953455  see above
  kinetic energy EKIN   =        12.742618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.210837 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2540: real time      0.2999
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135925.76 KBytes
  max/ min on nodes  :       7016.70       4298.60

    ORTHCH:  cpu time      0.2876: real time      0.2897
     LOOP+:  cpu time     11.6981: real time     11.8485


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0745
    SETDIJ:  cpu time      0.0233: real time      0.0234
     EDDAV:  cpu time      3.6605: real time      3.6907
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8363: real time      3.8681

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4711420E-01  (-0.1817777E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9120820 magnetization 

  free energy =  -0.181100054390E+04  energy without entropy=  -0.181100054390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2863: real time      0.2886
  RMM-DIIS:  cpu time      1.5282: real time      1.5408
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0483: real time      2.0651

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) :-0.1714891E-02  (-0.1785247E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9127145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5462
  0.5462

  free energy =  -0.181100225879E+04  energy without entropy=  -0.181100225879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0905
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2806: real time      0.2829
  RMM-DIIS:  cpu time      1.7682: real time      1.7833
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0758: real time      0.0764
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.3076: real time      2.3270

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4655822E-03  (-0.4695347E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9129228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366  0.6366

  free energy =  -0.181100272437E+04  energy without entropy=  -0.181100272437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0993: real time      0.1003
    SETDIJ:  cpu time      0.0211: real time      0.0212
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.2089: real time      1.2194
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6830: real time      1.6974

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.3022193E-04  (-0.4513989E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9129228 magnetization 

  free energy =  -0.181100275460E+04  energy without entropy=  -0.181100275460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0753
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8000: real time      0.8060
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1811.00275460 eV

  energy  without entropy=    -1811.00275460  energy(sigma->0) =    -1811.00275460
 
 d Force = 0.4909276E-01[-0.782E-02, 0.106E+00]  d Energy = 0.4929968E-01-0.207E-03
 d Force = 0.2182049E+00[-0.279E-01, 0.464E+00]  d Ewald  = 0.2181011E+00 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.770493    1.081987
  FORCE total and by dimension   18.740568    2.694157
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.002755  see above
  kinetic energy EKIN   =        12.791560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.211195 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2576: real time      0.2748
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135917.96 KBytes
  max/ min on nodes  :       7017.38       4298.52

    ORTHCH:  cpu time      0.2841: real time      0.2864
     LOOP+:  cpu time     11.6709: real time     11.7905


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0694
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7241: real time      3.7560
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8905: real time      3.9240

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4063455E-01  (-0.2436965E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9128637 magnetization 

  free energy =  -0.181104335892E+04  energy without entropy=  -0.181104335892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4679: real time      1.4815
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9912: real time      2.0089

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1603519E-02  (-0.1741856E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9125764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.181104496244E+04  energy without entropy=  -0.181104496244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2818: real time      0.2842
  RMM-DIIS:  cpu time      1.7885: real time      1.8040
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3031: real time      2.3226

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4564674E-03  (-0.4598795E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9123025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  0.7509  0.7509

  free energy =  -0.181104541891E+04  energy without entropy=  -0.181104541891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.2161: real time      1.2272
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6551: real time      1.6698

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.1519072E-04  (-0.4712865E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9123025 magnetization 

  free energy =  -0.181104543410E+04  energy without entropy=  -0.181104543410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8004: real time      0.8063
    FORCOR:  cpu time      0.1248: real time      0.1255
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.04543410 eV

  energy  without entropy=    -1811.04543410  energy(sigma->0) =    -1811.04543410
 
 d Force = 0.4248554E-01[-0.147E-01, 0.996E-01]  d Energy = 0.4267950E-01-0.194E-03
 d Force = 0.1370946E+00[-0.107E+00, 0.381E+00]  d Ewald  = 0.1369843E+00 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     2.763333    1.073609
  FORCE total and by dimension   18.595447    2.684796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.045434  see above
  kinetic energy EKIN   =        12.833932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.211502 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2557: real time      0.3005
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135917.05 KBytes
  max/ min on nodes  :       7018.62       4301.38

    ORTHCH:  cpu time      0.2858: real time      0.2881
     LOOP+:  cpu time     11.6222: real time     11.7678


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1048: real time      0.1058
    SETDIJ:  cpu time      0.0254: real time      0.0256
     EDDAV:  cpu time      3.6917: real time      3.7224
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8991: real time      3.9315

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3288508E-01  (-0.2500700E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9115561 magnetization 

  free energy =  -0.181107830399E+04  energy without entropy=  -0.181107830399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4682: real time      1.4809
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9940: real time      2.0107

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1446820E-02  (-0.1574652E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9119825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.181107975081E+04  energy without entropy=  -0.181107975081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.7561: real time      1.7748
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2704: real time      2.2932

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3935561E-03  (-0.3969458E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9120913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  0.7966  0.7966

  free energy =  -0.181108014436E+04  energy without entropy=  -0.181108014436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0680
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2812: real time      0.2834
  RMM-DIIS:  cpu time      1.2012: real time      1.2117
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6391: real time      1.6537

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2027184E-04  (-0.4530903E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9120913 magnetization 

  free energy =  -0.181108016463E+04  energy without entropy=  -0.181108016463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8014: real time      0.8073
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1811.08016463 eV

  energy  without entropy=    -1811.08016463  energy(sigma->0) =    -1811.08016463
 
 d Force = 0.3452346E-01[-0.228E-01, 0.919E-01]  d Energy = 0.3473054E-01-0.207E-03
 d Force = 0.7079016E-01[-0.170E+00, 0.312E+00]  d Ewald  = 0.7068928E-01 0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.735832    1.065983
  FORCE total and by dimension   18.463375    2.654671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.080165  see above
  kinetic energy EKIN   =        12.868384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.211781 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2602: real time      0.2734
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135929.66 KBytes
  max/ min on nodes  :       7018.57       4302.32

    ORTHCH:  cpu time      0.2860: real time      0.2884
     LOOP+:  cpu time     11.5920: real time     11.7065


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0688
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.7800: real time      3.8122
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9449: real time      3.9785

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2419514E-01  (-0.1513814E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9120567 magnetization 

  free energy =  -0.181110433950E+04  energy without entropy=  -0.181110433950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2913: real time      0.2937
  RMM-DIIS:  cpu time      1.4850: real time      1.4978
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0098: real time      2.0267

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1477170E-02  (-0.1581186E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9119558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864

  free energy =  -0.181110581667E+04  energy without entropy=  -0.181110581667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0685
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2830: real time      0.2855
  RMM-DIIS:  cpu time      1.7740: real time      1.7918
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2912: real time      2.3150

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4280319E-03  (-0.4316013E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9117772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666  0.6666

  free energy =  -0.181110624471E+04  energy without entropy=  -0.181110624471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0879
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2802: real time      0.2826
  RMM-DIIS:  cpu time      1.1798: real time      1.1916
    ORTHCH:  cpu time      0.0715: real time      0.0721
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6386: real time      1.6544

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.2325428E-04  (-0.3952564E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9117772 magnetization 

  free energy =  -0.181110626796E+04  energy without entropy=  -0.181110626796E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0739
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7990: real time      0.8056
    FORCOR:  cpu time      0.1235: real time      0.1243
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.10626796 eV

  energy  without entropy=    -1811.10626796  energy(sigma->0) =    -1811.10626796
 
 d Force = 0.2592136E-01[-0.313E-01, 0.831E-01]  d Energy = 0.2610333E-01-0.182E-03
 d Force = 0.2357826E-01[-0.214E+00, 0.261E+00]  d Ewald  = 0.2347388E-01 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.688615    1.059525
  FORCE total and by dimension   18.351515    2.604676
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.106268  see above
  kinetic energy EKIN   =        12.894279
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.211989 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2593: real time      0.2728
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135933.74 KBytes
  max/ min on nodes  :       7018.49       4304.67

    ORTHCH:  cpu time      0.2858: real time      0.2883
     LOOP+:  cpu time     11.6677: real time     11.7875


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7976: real time      3.8281
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9603: real time      3.9923

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1555673E-01  (-0.2458019E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9120233 magnetization 

  free energy =  -0.181112180144E+04  energy without entropy=  -0.181112180144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2926: real time      0.2950
  RMM-DIIS:  cpu time      1.4685: real time      1.4810
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9957: real time      2.0124

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1597667E-02  (-0.1666609E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9119248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  0.7084

  free energy =  -0.181112339911E+04  energy without entropy=  -0.181112339911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.7977: real time      1.8226
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3124: real time      2.3419

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4552288E-03  (-0.4547661E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9117735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  0.6513  0.6513

  free energy =  -0.181112385434E+04  energy without entropy=  -0.181112385434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.2096: real time      1.2207
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6479: real time      1.6628

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.3058844E-04  (-0.4219472E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9117735 magnetization 

  free energy =  -0.181112388492E+04  energy without entropy=  -0.181112388492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8044: real time      0.8104
    FORCOR:  cpu time      0.1226: real time      0.1233
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1811.12388492 eV

  energy  without entropy=    -1811.12388492  energy(sigma->0) =    -1811.12388492
 
 d Force = 0.1735989E-01[-0.397E-01, 0.745E-01]  d Energy = 0.1761696E-01-0.257E-03
 d Force =-0.1439947E-02[-0.235E+00, 0.232E+00]  d Ewald  =-0.1549348E-02 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0981


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.624302    1.054406
  FORCE total and by dimension   18.262847    2.536598
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.123885  see above
  kinetic energy EKIN   =        12.911659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.212226 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.6047: real time      0.6394
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135936.18 KBytes
  max/ min on nodes  :       7018.42       4305.71

    ORTHCH:  cpu time      0.2865: real time      0.2888
     LOOP+:  cpu time     12.0496: real time     12.2007


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.7219: real time      3.7538
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8849: real time      3.9182

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7690203E-02  (-0.2968888E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9123450 magnetization 

  free energy =  -0.181113154454E+04  energy without entropy=  -0.181113154454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2911: real time      0.2933
  RMM-DIIS:  cpu time      1.4711: real time      1.4833
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9951: real time      2.0113

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1539390E-02  (-0.1617335E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9119147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6732
  0.6732

  free energy =  -0.181113308393E+04  energy without entropy=  -0.181113308393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3429: real time      0.3454
  RMM-DIIS:  cpu time      1.7349: real time      1.7509
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3112: real time      2.3315

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4000448E-03  (-0.4011818E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9116709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468  0.6468

  free energy =  -0.181113348397E+04  energy without entropy=  -0.181113348397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0954
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.3459: real time      0.3484
  RMM-DIIS:  cpu time      1.2631: real time      1.2743
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7935: real time      1.8087

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2681454E-04  (-0.4238057E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9116709 magnetization 

  free energy =  -0.181113351079E+04  energy without entropy=  -0.181113351079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8000: real time      0.8058
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.13351079 eV

  energy  without entropy=    -1811.13351079  energy(sigma->0) =    -1811.13351079
 
 d Force = 0.9393227E-02[-0.474E-01, 0.662E-01]  d Energy = 0.9625864E-02-0.233E-03
 d Force =-0.2310735E-02[-0.231E+00, 0.227E+00]  d Ewald  =-0.2411855E-02 0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     2.543203    1.050564
  FORCE total and by dimension   18.196294    2.451399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.133511  see above
  kinetic energy EKIN   =        12.921109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.212402 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2563: real time      0.2941
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135948.45 KBytes
  max/ min on nodes  :       7018.72       4306.82

    ORTHCH:  cpu time      0.2856: real time      0.2878
     LOOP+:  cpu time     11.7674: real time     11.9189


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7507: real time      3.7808
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0853: real time      0.0859
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9245: real time      3.9562

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1042926E-02  (-0.2133234E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9114401 magnetization 

  free energy =  -0.181113452690E+04  energy without entropy=  -0.181113452690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0689
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2891: real time      0.2915
  RMM-DIIS:  cpu time      1.4699: real time      1.4825
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9956: real time      2.0124

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1360013E-02  (-0.1440309E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9115730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5894
  0.5894

  free energy =  -0.181113588691E+04  energy without entropy=  -0.181113588691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.7168: real time      1.7322
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2338: real time      2.2532

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3658382E-03  (-0.3709696E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9116089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426  0.6426

  free energy =  -0.181113625275E+04  energy without entropy=  -0.181113625275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0763
    SETDIJ:  cpu time      0.0330: real time      0.0331
    EDDIAG:  cpu time      0.3842: real time      0.3867
  RMM-DIIS:  cpu time      1.1677: real time      1.1780
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7317: real time      1.7460

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.1770084E-04  (-0.3897648E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9116089 magnetization 

  free energy =  -0.181113627045E+04  energy without entropy=  -0.181113627045E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8022: real time      0.8082
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.13627045 eV

  energy  without entropy=    -1811.13627045  energy(sigma->0) =    -1811.13627045
 
 d Force = 0.2629468E-02[-0.537E-01, 0.590E-01]  d Energy = 0.2759664E-02-0.130E-03
 d Force = 0.2105725E-01[-0.204E+00, 0.246E+00]  d Ewald  = 0.2095788E-01 0.994E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0946: 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     2.446276    1.048064
  FORCE total and by dimension   18.152995    2.350271
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.136270  see above
  kinetic energy EKIN   =        12.923825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.212446 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2577: real time      0.3008
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135943.60 KBytes
  max/ min on nodes  :       7017.57       4306.88

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.6736: real time     11.8135


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0697
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7655: real time      3.7979
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9318: real time      3.9659

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3896853E-02  (-0.2060103E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9118687 magnetization 

  free energy =  -0.181113235590E+04  energy without entropy=  -0.181113235590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4664: real time      1.4792
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9896: real time      2.0064

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1397522E-02  (-0.1533163E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9116486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  0.6093

  free energy =  -0.181113375342E+04  energy without entropy=  -0.181113375342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.8018: real time      1.8199
    ORTHCH:  cpu time      0.0738: real time      0.0743
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3201: real time      2.3427

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3878031E-03  (-0.3980179E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9115109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  0.7799  0.7799

  free energy =  -0.181113414122E+04  energy without entropy=  -0.181113414122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2809: real time      0.2831
  RMM-DIIS:  cpu time      1.1933: real time      1.2049
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6321: real time      1.6472

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.5220070E-05  (-0.4288662E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9115109 magnetization 

  free energy =  -0.181113414644E+04  energy without entropy=  -0.181113414644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7998: real time      0.8056
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0605: real time      0.0609
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.13414644 eV

  energy  without entropy=    -1811.13414644  energy(sigma->0) =    -1811.13414644
 
 d Force =-0.2366978E-02[-0.581E-01, 0.533E-01]  d Energy =-0.2124008E-02-0.243E-03
 d Force = 0.6725859E-01[-0.154E+00, 0.288E+00]  d Ewald  = 0.6716408E-01 0.945E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.340772    1.046469
  FORCE total and by dimension   18.125369    2.272675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.134146  see above
  kinetic energy EKIN   =        12.921558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.212589 eV

  maximum distance moved by ions :      0.92E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   332.474
 mean temperature <T/S>/<1/S>  :   332.474

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2688: real time      0.2879
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135948.26 KBytes
  max/ min on nodes  :       7019.23       4306.77

    ORTHCH:  cpu time      0.2851: real time      0.2872
     LOOP+:  cpu time     11.6787: real time     11.8014


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time      3.7277: real time      3.7592
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8925: real time      3.9256

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7427381E-02  (-0.1916323E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9116018 magnetization 

  free energy =  -0.181112671384E+04  energy without entropy=  -0.181112671384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2907: real time      0.2932
  RMM-DIIS:  cpu time      1.4850: real time      1.4974
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0095: real time      2.0261

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1640804E-02  (-0.1767151E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9116054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.181112835465E+04  energy without entropy=  -0.181112835465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.7671: real time      1.7823
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2824: real time      2.3016

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4670382E-03  (-0.4738658E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9115116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  0.7141  0.7141

  free energy =  -0.181112882169E+04  energy without entropy=  -0.181112882169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0683
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.2571: real time      1.2681
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6950: real time      1.7106

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2194315E-04  (-0.4605876E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9115116 magnetization 

  free energy =  -0.181112884363E+04  energy without entropy=  -0.181112884363E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8084: real time      0.8144
    FORCOR:  cpu time      0.1237: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.12884363 eV

  energy  without entropy=    -1811.12884363  energy(sigma->0) =    -1811.12884363
 
 d Force =-0.5439441E-02[-0.607E-01, 0.498E-01]  d Energy =-0.5302815E-02-0.137E-03
 d Force = 0.1329278E+00[-0.854E-01, 0.351E+00]  d Ewald  = 0.1328371E+00 0.907E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.330965    1.045752
  FORCE total and by dimension   18.112953    2.253087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.128844  see above
  kinetic energy EKIN   =        12.916221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.212623 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2582: real time      0.2723
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135946.94 KBytes
  max/ min on nodes  :       7019.70       4309.49

    ORTHCH:  cpu time      0.2857: real time      0.2881
     LOOP+:  cpu time     11.6982: real time     11.8116


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8943: real time      3.9274
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0587: real time      4.0934

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.8498867E-02  (-0.2554207E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9120746 magnetization 

  free energy =  -0.181112032282E+04  energy without entropy=  -0.181112032282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0870
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2890: real time      0.2914
  RMM-DIIS:  cpu time      1.4707: real time      1.4835
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0140: real time      2.0310

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1543837E-02  (-0.1631583E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9116662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.181112186666E+04  energy without entropy=  -0.181112186666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0661
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2838
  RMM-DIIS:  cpu time      1.7467: real time      1.7780
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2600: real time      2.2956

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4266623E-03  (-0.4321637E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9113692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6136  0.6136

  free energy =  -0.181112229332E+04  energy without entropy=  -0.181112229332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2841: real time      0.2865
  RMM-DIIS:  cpu time      1.1879: real time      1.1983
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6444

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2267832E-04  (-0.4158090E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9113692 magnetization 

  free energy =  -0.181112231600E+04  energy without entropy=  -0.181112231600E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8009: real time      0.8067
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.12231600 eV

  energy  without entropy=    -1811.12231600  energy(sigma->0) =    -1811.12231600
 
 d Force =-0.6713486E-02[-0.614E-01, 0.480E-01]  d Energy =-0.6527633E-02-0.186E-03
 d Force = 0.2131093E+00[-0.381E-02, 0.430E+00]  d Ewald  = 0.2130360E+00 0.733E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: 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     2.350264    1.045626
  FORCE total and by dimension   18.110781    2.233692
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.122316  see above
  kinetic energy EKIN   =        12.909603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.212713 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2561: real time      0.2992
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135944.73 KBytes
  max/ min on nodes  :       7018.92       4311.15

    ORTHCH:  cpu time      0.2866: real time      0.2888
     LOOP+:  cpu time     11.7478: real time     11.9071


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7953: real time      3.8277
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9570: real time      3.9915

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7875009E-02  (-0.2868257E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9109417 magnetization 

  free energy =  -0.181111441831E+04  energy without entropy=  -0.181111441831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2914: real time      0.2936
  RMM-DIIS:  cpu time      1.4693: real time      1.4824
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9954: real time      2.0127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1461659E-02  (-0.1579361E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9112283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  0.7114

  free energy =  -0.181111587997E+04  energy without entropy=  -0.181111587997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.8060: real time      1.8214
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3226: real time      2.3420

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3938697E-03  (-0.3962657E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9112759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621  0.6621

  free energy =  -0.181111627384E+04  energy without entropy=  -0.181111627384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.2286: real time      1.2400
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6685: real time      1.6835

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2097954E-04  (-0.4109997E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9112759 magnetization 

  free energy =  -0.181111629482E+04  energy without entropy=  -0.181111629482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      0.8014: real time      0.8075
    FORCOR:  cpu time      0.1255: real time      0.1261
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1811.11629482 eV

  energy  without entropy=    -1811.11629482  energy(sigma->0) =    -1811.11629482
 
 d Force =-0.6186935E-02[-0.604E-01, 0.480E-01]  d Energy =-0.6021179E-02-0.166E-03
 d Force = 0.3015823E+00[ 0.844E-01, 0.519E+00]  d Ewald  = 0.3015203E+00 0.619E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.376441    1.045733
  FORCE total and by dimension   18.112628    2.215295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.116295  see above
  kinetic energy EKIN   =        12.903488
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.212807 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2561: real time      0.3134
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135951.09 KBytes
  max/ min on nodes  :       7019.05       4312.80

    ORTHCH:  cpu time      0.2847: real time      0.2869
     LOOP+:  cpu time     11.7509: real time     11.9093


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.8256: real time      3.8584
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0908: real time      0.0914
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0049: real time      4.0394

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5964258E-02  (-0.1973468E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9110753 magnetization 

  free energy =  -0.181111030958E+04  energy without entropy=  -0.181111030958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0709: real time      0.0800
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2986: real time      0.3010
  RMM-DIIS:  cpu time      1.4715: real time      1.4842
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0095: real time      2.0346

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1351108E-02  (-0.1498244E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9110232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.6640

  free energy =  -0.181111166069E+04  energy without entropy=  -0.181111166069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.7387: real time      1.7548
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2565: real time      2.2766

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3908803E-03  (-0.4022089E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9110081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734  0.6734

  free energy =  -0.181111205157E+04  energy without entropy=  -0.181111205157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2854: real time      0.2877
  RMM-DIIS:  cpu time      1.2569: real time      1.2677
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6989: real time      1.7132

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.8678813E-05  (-0.3924184E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9110081 magnetization 

  free energy =  -0.181111206025E+04  energy without entropy=  -0.181111206025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.7991: real time      0.8050
    FORCOR:  cpu time      0.1223: real time      0.1229
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1811.11206025 eV

  energy  without entropy=    -1811.11206025  energy(sigma->0) =    -1811.11206025
 
 d Force =-0.4439593E-02[-0.585E-01, 0.496E-01]  d Energy =-0.4234571E-02-0.205E-03
 d Force = 0.3912171E+00[ 0.172E+00, 0.610E+00]  d Ewald  = 0.3911718E+00 0.453E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     2.406487    1.045793
  FORCE total and by dimension   18.113670    2.195987
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.112060  see above
  kinetic energy EKIN   =        12.899090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.212971 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2559: real time      0.3082
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135954.41 KBytes
  max/ min on nodes  :       7019.54       4312.59

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.7479: real time     11.9098


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.7866: real time      3.8407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9508: real time      4.0063

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3784674E-02  (-0.2415983E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9101779 magnetization 

  free energy =  -0.181110826689E+04  energy without entropy=  -0.181110826689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.4639: real time      1.4769
    ORTHCH:  cpu time      0.0691: real time      0.0696
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9894: real time      2.0064

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1419827E-02  (-0.1603092E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9106391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  0.6902

  free energy =  -0.181110968672E+04  energy without entropy=  -0.181110968672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2843: real time      0.2867
  RMM-DIIS:  cpu time      1.7584: real time      1.7768
    ORTHCH:  cpu time      0.0689: real time      0.0695
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      0.0753: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2814: real time      2.3040

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3982614E-03  (-0.4071541E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9108788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  0.7814  0.7814

  free energy =  -0.181111008498E+04  energy without entropy=  -0.181111008498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.2173: real time      1.2284
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6576: real time      1.6724

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.5257476E-05  (-0.4317941E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9108788 magnetization 

  free energy =  -0.181111009024E+04  energy without entropy=  -0.181111009024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8025: real time      0.8091
    FORCOR:  cpu time      0.1242: real time      0.1250
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1811.11009024 eV

  energy  without entropy=    -1811.11009024  energy(sigma->0) =    -1811.11009024
 
 d Force =-0.2096190E-02[-0.560E-01, 0.518E-01]  d Energy =-0.1970007E-02-0.126E-03
 d Force = 0.4744013E+00[ 0.252E+00, 0.697E+00]  d Ewald  = 0.4743717E+00 0.296E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.1042


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.438167    1.045691
  FORCE total and by dimension   18.111891    2.174188
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.110090  see above
  kinetic energy EKIN   =        12.897000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.213091 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2564: real time      0.2903
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135958.40 KBytes
  max/ min on nodes  :       7019.25       4315.27

    ORTHCH:  cpu time      0.2853: real time      0.2877
     LOOP+:  cpu time     11.6618: real time     11.8354


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time      3.7410: real time      3.7729
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0761
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.9056: real time      3.9390

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1167672E-02  (-0.1650565E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9103522 magnetization 

  free energy =  -0.181110891731E+04  energy without entropy=  -0.181110891731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0686
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.4654: real time      1.4782
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9923: real time      2.0091

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1304057E-02  (-0.1474984E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9104344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.181111022137E+04  energy without entropy=  -0.181111022137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0185: real time      0.0185
    EDDIAG:  cpu time      0.2847: real time      0.2870
  RMM-DIIS:  cpu time      1.7318: real time      1.7470
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2501: real time      2.2694

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3850640E-03  (-0.3960600E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9105081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327  0.7327

  free energy =  -0.181111060643E+04  energy without entropy=  -0.181111060643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3384: real time      0.3408
  RMM-DIIS:  cpu time      1.1756: real time      1.1862
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6717: real time      1.6860

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.6658316E-05  (-0.3976870E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9105081 magnetization 

  free energy =  -0.181111061309E+04  energy without entropy=  -0.181111061309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0601: real time      0.0603
    FORNL :  cpu time      0.8390: real time      0.8450
    FORCOR:  cpu time      0.1352: real time      0.1360
    FORHAR:  cpu time      0.0607: real time      0.0609
    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  =     -1811.11061309 eV

  energy  without entropy=    -1811.11061309  energy(sigma->0) =    -1811.11061309
 
 d Force = 0.3577538E-03[-0.537E-01, 0.544E-01]  d Energy = 0.5228498E-03-0.165E-03
 d Force = 0.5435693E+00[ 0.315E+00, 0.772E+00]  d Ewald  = 0.5435596E+00 0.967E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     2.476647    1.045278
  FORCE total and by dimension   18.104744    2.155721
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.110613  see above
  kinetic energy EKIN   =        12.897330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.213283 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2608: real time      0.2744
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135952.64 KBytes
  max/ min on nodes  :       7017.88       4316.52

    ORTHCH:  cpu time      0.2845: real time      0.2866
     LOOP+:  cpu time     11.6807: real time     11.7961


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.9134: real time      3.9464
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0762: real time      4.1107

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8258092E-03  (-0.1805060E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9094586 magnetization 

  free energy =  -0.181111143224E+04  energy without entropy=  -0.181111143224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0879
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2910: real time      0.2932
  RMM-DIIS:  cpu time      2.1058: real time      2.1442
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.6517: real time      2.6942

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1205717E-02  (-0.1362074E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9098251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  0.6949

  free energy =  -0.181111263796E+04  energy without entropy=  -0.181111263796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0717: real time      0.0724
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2820: real time      0.2842
  RMM-DIIS:  cpu time      1.7384: real time      1.7587
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2581: real time      2.2825

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3525362E-03  (-0.3601154E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9100289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7430
  0.7430  0.7430

  free energy =  -0.181111299049E+04  energy without entropy=  -0.181111299049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0659
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2832: real time      0.2859
  RMM-DIIS:  cpu time      1.1950: real time      1.2052
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6341: real time      1.6481

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.5742659E-05  (-0.3766982E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9100289 magnetization 

  free energy =  -0.181111299623E+04  energy without entropy=  -0.181111299623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8042: real time      0.8104
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1811.11299623 eV

  energy  without entropy=    -1811.11299623  energy(sigma->0) =    -1811.11299623
 
 d Force = 0.2241220E-02[-0.520E-01, 0.565E-01]  d Energy = 0.2383147E-02-0.142E-03
 d Force = 0.5919141E+00[ 0.356E+00, 0.827E+00]  d Ewald  = 0.5919152E+00-0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.8514


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.517296    1.044699
  FORCE total and by dimension   18.094709    2.139295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.112996  see above
  kinetic energy EKIN   =        12.899517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.213480 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2581: real time      0.2901
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135942.42 KBytes
  max/ min on nodes  :       7016.00       4317.03

    ORTHCH:  cpu time      0.2881: real time      0.2905
     LOOP+:  cpu time     12.4116: real time     13.3336


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7729: real time      3.8058
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9370: real time      3.9715

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1624182E-02  (-0.1856488E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9091077 magnetization 

  free energy =  -0.181111461467E+04  energy without entropy=  -0.181111461467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2919: real time      0.2943
  RMM-DIIS:  cpu time      1.4635: real time      1.4761
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9894: real time      2.0061

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1195343E-02  (-0.1341932E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9094097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7128
  0.7128

  free energy =  -0.181111581002E+04  energy without entropy=  -0.181111581002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.8055: real time      1.8213
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3211: real time      2.3410

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3421762E-03  (-0.3476093E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9096190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043  0.7043

  free energy =  -0.181111615219E+04  energy without entropy=  -0.181111615219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.3432: real time      0.3456
  RMM-DIIS:  cpu time      1.2043: real time      1.2176
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7039: real time      1.7210

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.8403782E-05  (-0.3570232E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9096190 magnetization 

  free energy =  -0.181111616060E+04  energy without entropy=  -0.181111616060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0765: real time      0.0769
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8007: real time      0.8065
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1811.11616060 eV

  energy  without entropy=    -1811.11616060  energy(sigma->0) =    -1811.11616060
 
 d Force = 0.2988943E-02[-0.517E-01, 0.577E-01]  d Energy = 0.3164363E-02-0.175E-03
 d Force = 0.6138927E+00[ 0.370E+00, 0.858E+00]  d Ewald  = 0.6139132E+00-0.205E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.558113    1.044047
  FORCE total and by dimension   18.083421    2.121361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.116161  see above
  kinetic energy EKIN   =        12.902432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.213728 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2564: real time      0.3001
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135934.55 KBytes
  max/ min on nodes  :       7016.51       4317.09

    ORTHCH:  cpu time      0.2862: real time      0.2885
     LOOP+:  cpu time     11.7680: real time     11.9144


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.7600: real time      3.7912
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9281: real time      3.9608

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5010429E-03  (-0.1956847E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9085168 magnetization 

  free energy =  -0.181111665324E+04  energy without entropy=  -0.181111665324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0727
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2886: real time      0.2910
  RMM-DIIS:  cpu time      2.8331: real time      2.8505
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3568: real time      3.3828

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1415162E-02  (-0.1537036E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9090545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680

  free energy =  -0.181111806840E+04  energy without entropy=  -0.181111806840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.8171: real time      1.8328
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3318: real time      2.3515

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4081015E-03  (-0.4156225E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9092710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573  0.6573

  free energy =  -0.181111847650E+04  energy without entropy=  -0.181111847650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2799: real time      0.2822
  RMM-DIIS:  cpu time      1.1753: real time      1.1855
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6137: real time      1.6275

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.1440098E-04  (-0.3917213E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9092710 magnetization 

  free energy =  -0.181111849090E+04  energy without entropy=  -0.181111849090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8029: real time      0.8091
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.11849090 eV

  energy  without entropy=    -1811.11849090  energy(sigma->0) =    -1811.11849090
 
 d Force = 0.2185311E-02[-0.531E-01, 0.574E-01]  d Energy = 0.2330304E-02-0.145E-03
 d Force = 0.6054874E+00[ 0.353E+00, 0.858E+00]  d Ewald  = 0.6055160E+00-0.285E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.1080


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.599155    1.043533
  FORCE total and by dimension   18.074514    2.102181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.118491  see above
  kinetic energy EKIN   =        12.904538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.213953 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3039: real time      0.3461
    FEWALD:  cpu time      0.0123: real time      0.0123

 real space projection operators:
  total allocation   :     135922.80 KBytes
  max/ min on nodes  :       7015.35       4315.93

    ORTHCH:  cpu time      0.2957: real time      0.2982
     LOOP+:  cpu time     13.0778: real time     13.2422


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6150: real time      3.6476
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7770: real time      3.8113

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2106210E-02  (-0.3113913E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9081207 magnetization 

  free energy =  -0.181111637029E+04  energy without entropy=  -0.181111637029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0212: real time      0.0213
    EDDIAG:  cpu time      0.2887: real time      0.2911
  RMM-DIIS:  cpu time      1.4733: real time      1.4871
    ORTHCH:  cpu time      0.1088: real time      0.1094
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0365: real time      2.0549

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1582895E-02  (-0.1725230E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9087010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.6698

  free energy =  -0.181111795319E+04  energy without entropy=  -0.181111795319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2990: real time      0.3017
  RMM-DIIS:  cpu time      1.7262: real time      1.7423
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2599: real time      2.2805

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4293407E-03  (-0.4347108E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9090294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110  0.7110

  free energy =  -0.181111838253E+04  energy without entropy=  -0.181111838253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.2146: real time      1.2259
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6535: real time      1.6683

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1471165E-04  (-0.4524479E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9090294 magnetization 

  free energy =  -0.181111839724E+04  energy without entropy=  -0.181111839724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8014: real time      0.8072
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1811.11839724 eV

  energy  without entropy=    -1811.11839724  energy(sigma->0) =    -1811.11839724
 
 d Force =-0.2889901E-03[-0.560E-01, 0.555E-01]  d Energy =-0.9366350E-04-0.195E-03
 d Force = 0.5645880E+00[ 0.302E+00, 0.827E+00]  d Ewald  = 0.5646242E+00-0.362E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.636327    1.043376
  FORCE total and by dimension   18.071804    2.079015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.118397  see above
  kinetic energy EKIN   =        12.904173
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.214225 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   333.860
 mean temperature <T/S>/<1/S>  :   333.860

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2951: real time      0.3148
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135922.60 KBytes
  max/ min on nodes  :       7016.77       4314.88

    ORTHCH:  cpu time      0.3403: real time      0.3427
     LOOP+:  cpu time     11.6171: real time     11.7400


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6192: real time      3.6491
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.7835: real time      3.8148

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6223483E-02  (-0.3195404E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9077151 magnetization 

  free energy =  -0.181111215904E+04  energy without entropy=  -0.181111215904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2883: real time      0.2907
  RMM-DIIS:  cpu time      1.4624: real time      1.4750
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9843: real time      2.0011

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1625643E-02  (-0.1800560E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9083520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679

  free energy =  -0.181111378469E+04  energy without entropy=  -0.181111378469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.7536: real time      1.7687
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1088: real time      0.1095
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.3029: real time      2.3224

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4540465E-03  (-0.4588878E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9086581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  0.7875  0.7875

  free energy =  -0.181111423873E+04  energy without entropy=  -0.181111423873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0895
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.2458: real time      1.2567
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6856: real time      1.7211

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.1145466E-04  (-0.4971662E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9086581 magnetization 

  free energy =  -0.181111425019E+04  energy without entropy=  -0.181111425019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8010: real time      0.8073
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.11425019 eV

  energy  without entropy=    -1811.11425019  energy(sigma->0) =    -1811.11425019
 
 d Force =-0.4327766E-02[-0.605E-01, 0.519E-01]  d Energy =-0.4147051E-02-0.181E-03
 d Force = 0.4909843E+00[ 0.219E+00, 0.763E+00]  d Ewald  = 0.4910304E+00-0.461E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.670017    1.043536
  FORCE total and by dimension   18.074571    2.054485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.114250  see above
  kinetic energy EKIN   =        12.899780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.214471 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2601: real time      0.2760
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135925.41 KBytes
  max/ min on nodes  :       7017.03       4319.80

    ORTHCH:  cpu time      0.2844: real time      0.2866
     LOOP+:  cpu time     11.5418: real time     11.6767


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.8082: real time      3.8414
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9722: real time      4.0068

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1173237E-01  (-0.2432925E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9079022 magnetization 

  free energy =  -0.181110250636E+04  energy without entropy=  -0.181110250636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0900
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2888: real time      0.2912
  RMM-DIIS:  cpu time      1.4782: real time      1.4910
    ORTHCH:  cpu time      0.0894: real time      0.0901
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.0880: real time      0.0887
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0545: real time      2.0721

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1651073E-02  (-0.1791218E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9083458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6385
  0.6385

  free energy =  -0.181110415744E+04  energy without entropy=  -0.181110415744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0389: real time      0.0391
    EDDIAG:  cpu time      0.3319: real time      0.3349
  RMM-DIIS:  cpu time      1.7306: real time      1.7461
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3183: real time      2.3388

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4686788E-03  (-0.4740421E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9086063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7371
  0.7371  0.7371

  free energy =  -0.181110462612E+04  energy without entropy=  -0.181110462612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.2263: real time      1.2373
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6665: real time      1.6814

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.1968753E-04  (-0.4829981E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9086063 magnetization 

  free energy =  -0.181110464580E+04  energy without entropy=  -0.181110464580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8019: real time      0.8078
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1811.10464580 eV

  energy  without entropy=    -1811.10464580  energy(sigma->0) =    -1811.10464580
 
 d Force =-0.9797610E-02[-0.664E-01, 0.469E-01]  d Energy =-0.9604384E-02-0.193E-03
 d Force = 0.3863524E+00[ 0.106E+00, 0.667E+00]  d Ewald  = 0.3864027E+00-0.503E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.697339    1.043939
  FORCE total and by dimension   18.081550    2.022639
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.104646  see above
  kinetic energy EKIN   =        12.889933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.214713 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2582: real time      0.2980
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135933.62 KBytes
  max/ min on nodes  :       7018.12       4316.91

    ORTHCH:  cpu time      0.2866: real time      0.2887
     LOOP+:  cpu time     11.7987: real time     11.9417


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7965: real time      3.8280
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9616: real time      3.9947

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1787227E-01  (-0.2265957E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9078574 magnetization 

  free energy =  -0.181108675384E+04  energy without entropy=  -0.181108675384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2890: real time      0.2914
  RMM-DIIS:  cpu time      1.4650: real time      1.4774
    ORTHCH:  cpu time      0.0994: real time      0.1000
       DOS:  cpu time      0.0046: real time      0.0047
    CHARGE:  cpu time      0.0817: real time      0.0822
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0265: real time      2.0430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1365121E-02  (-0.1479330E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9083708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.6548

  free energy =  -0.181108811896E+04  energy without entropy=  -0.181108811896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2810: real time      0.2832
  RMM-DIIS:  cpu time      1.7707: real time      1.7864
    ORTHCH:  cpu time      0.0727: real time      0.0732
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2873: real time      2.3071

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3882024E-03  (-0.3922108E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9086438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104  0.7104

  free energy =  -0.181108850716E+04  energy without entropy=  -0.181108850716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3423: real time      0.3468
  RMM-DIIS:  cpu time      1.2002: real time      1.2113
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7000: real time      1.7169

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1349037E-04  (-0.3959975E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9086438 magnetization 

  free energy =  -0.181108852065E+04  energy without entropy=  -0.181108852065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8033: real time      0.8093
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.08852065 eV

  energy  without entropy=    -1811.08852065  energy(sigma->0) =    -1811.08852065
 
 d Force =-0.1630954E-01[-0.732E-01, 0.405E-01]  d Energy =-0.1612515E-01-0.184E-03
 d Force = 0.2538791E+00[-0.350E-01, 0.543E+00]  d Ewald  = 0.2539314E+00-0.523E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.719975    1.045108
  FORCE total and by dimension   18.101805    2.081923
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.088521  see above
  kinetic energy EKIN   =        12.873602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.214919 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2577: real time      0.3193
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135944.48 KBytes
  max/ min on nodes  :       7022.89       4316.68

    ORTHCH:  cpu time      0.2848: real time      0.2870
     LOOP+:  cpu time     11.7988: real time     11.9616


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.9605: real time      3.9945
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.1253: real time      4.1608

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2465655E-01  (-0.1584921E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9084196 magnetization 

  free energy =  -0.181106385061E+04  energy without entropy=  -0.181106385061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0741
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2878: real time      0.2902
  RMM-DIIS:  cpu time      1.4661: real time      1.4794
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9892: real time      2.0114

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1176096E-02  (-0.1282040E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9087471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

  free energy =  -0.181106502671E+04  energy without entropy=  -0.181106502671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2804: real time      0.2828
  RMM-DIIS:  cpu time      1.7879: real time      1.8032
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3021: real time      2.3214

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3354238E-03  (-0.3406606E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9089800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7139
  0.7139  0.7139

  free energy =  -0.181106536213E+04  energy without entropy=  -0.181106536213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.1325: real time      1.1428
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5718: real time      1.5857

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.1173808E-04  (-0.3381515E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9089800 magnetization 

  free energy =  -0.181106537387E+04  energy without entropy=  -0.181106537387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0733: real time      0.0738
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8013: real time      0.8075
    FORCOR:  cpu time      0.1233: real time      0.1238
    FORHAR:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.06537387 eV

  energy  without entropy=    -1811.06537387  energy(sigma->0) =    -1811.06537387
 
 d Force =-0.2340230E-01[-0.805E-01, 0.337E-01]  d Energy =-0.2314678E-01-0.256E-03
 d Force = 0.9816371E-01[-0.198E+00, 0.394E+00]  d Ewald  = 0.9822660E-01-0.629E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.733670    1.046477
  FORCE total and by dimension   18.125518    2.177620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.065374  see above
  kinetic energy EKIN   =        12.850196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.215178 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2592: real time      0.3038
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135943.59 KBytes
  max/ min on nodes  :       7025.17       4316.66

    ORTHCH:  cpu time      0.2864: real time      0.2884
     LOOP+:  cpu time     11.7731: real time     11.9231


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7095: real time      3.7393
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8742: real time      3.9054

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3242148E-01  (-0.1560523E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9083846 magnetization 

  free energy =  -0.181103294066E+04  energy without entropy=  -0.181103294066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2930: real time      0.2954
  RMM-DIIS:  cpu time      1.4716: real time      1.4844
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9985: real time      2.0153

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1408283E-02  (-0.1510687E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9091341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749

  free energy =  -0.181103434894E+04  energy without entropy=  -0.181103434894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.7766: real time      1.7972
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2917: real time      2.3162

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4074556E-03  (-0.4146901E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9094891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619  0.6619

  free energy =  -0.181103475640E+04  energy without entropy=  -0.181103475640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.1673: real time      1.1785
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6057: real time      1.6205

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.1906219E-04  (-0.3858545E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9094891 magnetization 

  free energy =  -0.181103477546E+04  energy without entropy=  -0.181103477546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0753
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8020: real time      0.8080
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1811.03477546 eV

  energy  without entropy=    -1811.03477546  energy(sigma->0) =    -1811.03477546
 
 d Force =-0.3078781E-01[-0.879E-01, 0.263E-01]  d Energy =-0.3059841E-01-0.189E-03
 d Force =-0.7537528E-01[-0.377E+00, 0.227E+00]  d Ewald  =-0.7530870E-01-0.666E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.735909    1.048207
  FORCE total and by dimension   18.155484    2.265609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.034775  see above
  kinetic energy EKIN   =        12.819423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.215352 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2593: real time      0.2991
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135947.78 KBytes
  max/ min on nodes  :       7025.84       4312.81

    ORTHCH:  cpu time      0.2866: real time      0.2889
     LOOP+:  cpu time     11.5578: real time     11.7032


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7738: real time      3.8053
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9383: real time      3.9713

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3989566E-01  (-0.2677784E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9095533 magnetization 

  free energy =  -0.181099486074E+04  energy without entropy=  -0.181099486074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4676: real time      1.4804
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0762: real time      0.0766
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9928: real time      2.0096

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1460967E-02  (-0.1540552E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9099487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  0.6416

  free energy =  -0.181099632170E+04  energy without entropy=  -0.181099632170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7520: real time      1.7675
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2680: real time      2.2874

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3995374E-03  (-0.4032569E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9102029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.6338  0.6338

  free energy =  -0.181099672124E+04  energy without entropy=  -0.181099672124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2823: real time      0.2845
  RMM-DIIS:  cpu time      1.2061: real time      1.2171
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6454: real time      1.6599

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2176013E-04  (-0.3922009E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9102029 magnetization 

  free energy =  -0.181099674300E+04  energy without entropy=  -0.181099674300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8005: real time      0.8061
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.99674300 eV

  energy  without entropy=    -1810.99674300  energy(sigma->0) =    -1810.99674300
 
 d Force =-0.3829041E-01[-0.956E-01, 0.190E-01]  d Energy =-0.3803246E-01-0.258E-03
 d Force =-0.2606071E+00[-0.567E+00, 0.459E-01]  d Ewald  =-0.2605305E+00-0.766E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0949


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.724812    1.050002
  FORCE total and by dimension   18.186567    2.344458
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.996743  see above
  kinetic energy EKIN   =        12.781158
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.215585 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2592: real time      0.2720
    FEWALD:  cpu time      0.0104: real time      0.0106

 real space projection operators:
  total allocation   :     135949.04 KBytes
  max/ min on nodes  :       7028.00       4315.02

    ORTHCH:  cpu time      0.2859: real time      0.2881
     LOOP+:  cpu time     11.6501: real time     11.7645


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.8832: real time      3.9143
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0479: real time      4.0805

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4735646E-01  (-0.2892672E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9103171 magnetization 

  free energy =  -0.181094936479E+04  energy without entropy=  -0.181094936479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2913: real time      0.2936
  RMM-DIIS:  cpu time      1.4682: real time      1.4806
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9936: real time      2.0100

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1454066E-02  (-0.1574262E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9108521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262

  free energy =  -0.181095081885E+04  energy without entropy=  -0.181095081885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0935
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.7559: real time      1.7754
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3007: real time      2.3243

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3972927E-03  (-0.4034325E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9111530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924  0.6924

  free energy =  -0.181095121614E+04  energy without entropy=  -0.181095121614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2830: real time      0.2852
  RMM-DIIS:  cpu time      1.1993: real time      1.2100
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6406: real time      1.6547

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1194651E-04  (-0.4075929E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9111530 magnetization 

  free energy =  -0.181095122809E+04  energy without entropy=  -0.181095122809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8043: real time      0.8103
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0622: real time      0.0625
    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  =     -1810.95122809 eV

  energy  without entropy=    -1810.95122809  energy(sigma->0) =    -1810.95122809
 
 d Force =-0.4576411E-01[-0.103E+00, 0.115E-01]  d Energy =-0.4551491E-01-0.249E-03
 d Force =-0.4513476E+00[-0.761E+00,-0.142E+00]  d Ewald  =-0.4512565E+00-0.912E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.753243    1.051839
  FORCE total and by dimension   18.218393    2.408393
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.951228  see above
  kinetic energy EKIN   =        12.735426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.215802 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2569: real time      0.2982
    FEWALD:  cpu time      0.0119: real time      0.0120

 real space projection operators:
  total allocation   :     135946.84 KBytes
  max/ min on nodes  :       7029.66       4313.38

    ORTHCH:  cpu time      0.2866: real time      0.2888
     LOOP+:  cpu time     11.7731: real time     11.9178


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0663
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8052: real time      3.8375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9671: real time      4.0011

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5445443E-01  (-0.2143371E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9119349 magnetization 

  free energy =  -0.181089676172E+04  energy without entropy=  -0.181089676172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2896: real time      0.2919
  RMM-DIIS:  cpu time      1.4669: real time      1.4794
    ORTHCH:  cpu time      0.0722: real time      0.0726
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9925: real time      2.0091

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1282169E-02  (-0.1459997E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9121804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735

  free energy =  -0.181089804389E+04  energy without entropy=  -0.181089804389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0662
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.8612: real time      1.8765
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3769: real time      2.3964

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3765628E-03  (-0.3838310E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9123685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8334
  0.8334  0.8334

  free energy =  -0.181089842045E+04  energy without entropy=  -0.181089842045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3466: real time      0.3492
  RMM-DIIS:  cpu time      1.2669: real time      1.2781
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7706: real time      1.7856

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.7121533E-05  (-0.4256614E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9123685 magnetization 

  free energy =  -0.181089842757E+04  energy without entropy=  -0.181089842757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8013: real time      0.8069
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.89842757 eV

  energy  without entropy=    -1810.89842757  energy(sigma->0) =    -1810.89842757
 
 d Force =-0.5304908E-01[-0.110E+00, 0.431E-02]  d Energy =-0.5280052E-01-0.249E-03
 d Force =-0.6413147E+00[-0.953E+00,-0.330E+00]  d Ewald  =-0.6412150E+00-0.997E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.777723    1.053597
  FORCE total and by dimension   18.248834    2.460637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.898428  see above
  kinetic energy EKIN   =        12.682410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.216018 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2551: real time      0.3000
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135958.14 KBytes
  max/ min on nodes  :       7034.35       4314.16

    ORTHCH:  cpu time      0.2863: real time      0.2885
     LOOP+:  cpu time     11.8887: real time     12.0342


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7201: real time      3.7507
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8837: real time      3.9159

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6223092E-01  (-0.1677331E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9130447 magnetization 

  free energy =  -0.181083618953E+04  energy without entropy=  -0.181083618953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0974: real time      0.0983
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2918: real time      0.2941
  RMM-DIIS:  cpu time      1.5015: real time      1.5145
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0585: real time      2.0758

 eigenvalue-minimisations  :  1543
 total energy-change (2. order) :-0.1594244E-02  (-0.1723748E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9135301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  0.7353

  free energy =  -0.181083778377E+04  energy without entropy=  -0.181083778377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0709
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.7482: real time      1.7638
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2646: real time      2.2888

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4402662E-03  (-0.4486169E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9137929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  0.7693  0.7693

  free energy =  -0.181083822404E+04  energy without entropy=  -0.181083822404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0775
    SETDIJ:  cpu time      0.0286: real time      0.0288
    EDDIAG:  cpu time      0.3800: real time      0.3826
  RMM-DIIS:  cpu time      1.2091: real time      1.2199
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7664: real time      1.7812

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2335986E-04  (-0.4277899E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9137929 magnetization 

  free energy =  -0.181083824740E+04  energy without entropy=  -0.181083824740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0738
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8018: real time      0.8080
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.83824740 eV

  energy  without entropy=    -1810.83824740  energy(sigma->0) =    -1810.83824740
 
 d Force =-0.6037761E-01[-0.118E+00,-0.278E-02]  d Energy =-0.6018017E-01-0.197E-03
 d Force =-0.8244709E+00[-0.114E+01,-0.512E+00]  d Ewald  =-0.8243612E+00-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.788152    1.055296
  FORCE total and by dimension   18.278262    2.500808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.838247  see above
  kinetic energy EKIN   =        12.622065
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.216183 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2601: real time      0.2749
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135956.95 KBytes
  max/ min on nodes  :       7036.64       4313.34

    ORTHCH:  cpu time      0.2847: real time      0.2870
     LOOP+:  cpu time     11.7600: real time     11.8800


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0189
     EDDAV:  cpu time      3.8687: real time      3.9013
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0321: real time      4.0664

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6957670E-01  (-0.3124022E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9153450 magnetization 

  free energy =  -0.181076864734E+04  energy without entropy=  -0.181076864734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0689
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2922: real time      0.2946
  RMM-DIIS:  cpu time      1.4721: real time      1.4847
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0017: real time      2.0185

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1523054E-02  (-0.1589211E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9154375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  0.7778

  free energy =  -0.181077017040E+04  energy without entropy=  -0.181077017040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7859: real time      1.8017
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0792: real time      0.0797
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3070: real time      2.3269

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3975341E-03  (-0.4034485E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9154367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8324
  0.8324  0.8324

  free energy =  -0.181077056793E+04  energy without entropy=  -0.181077056793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      1.2244: real time      1.2352
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6627: real time      1.6772

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2795858E-04  (-0.4156821E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9154367 magnetization 

  free energy =  -0.181077059589E+04  energy without entropy=  -0.181077059589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0471: real time      0.0472
    FORNL :  cpu time      0.8011: real time      0.8069
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.77059589 eV

  energy  without entropy=    -1810.77059589  energy(sigma->0) =    -1810.77059589
 
 d Force =-0.6786511E-01[-0.126E+00,-0.101E-01]  d Energy =-0.6765151E-01-0.214E-03
 d Force =-0.9951937E+00[-0.131E+01,-0.684E+00]  d Ewald  =-0.9950736E+00-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.783210    1.057191
  FORCE total and by dimension   18.311089    2.527138
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.770596  see above
  kinetic energy EKIN   =        12.554241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.216355 eV

  maximum distance moved by ions :      0.97E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   330.431
 mean temperature <T/S>/<1/S>  :   330.431

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2646: real time      0.3097
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135955.43 KBytes
  max/ min on nodes  :       7036.45       4312.39

    ORTHCH:  cpu time      0.2856: real time      0.2879
     LOOP+:  cpu time     11.7935: real time     11.9393


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7345: real time      3.7657
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8987: real time      3.9313

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7668509E-01  (-0.2118493E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9170406 magnetization 

  free energy =  -0.181069388284E+04  energy without entropy=  -0.181069388284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2907: real time      0.2931
  RMM-DIIS:  cpu time      1.4650: real time      1.4774
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9903: real time      2.0067

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1343009E-02  (-0.1395928E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9172736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6386
  0.6386

  free energy =  -0.181069522585E+04  energy without entropy=  -0.181069522585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.7557: real time      1.7708
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2718: real time      2.2909

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3587364E-03  (-0.3640037E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9173916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107  0.6107

  free energy =  -0.181069558459E+04  energy without entropy=  -0.181069558459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.2088: real time      1.2197
    ORTHCH:  cpu time      0.1062: real time      0.1067
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6839: real time      1.6986

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2448586E-04  (-0.3621726E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9173916 magnetization 

  free energy =  -0.181069560907E+04  energy without entropy=  -0.181069560907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0759: real time      0.0765
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8103: real time      0.8164
    FORCOR:  cpu time      0.1249: real time      0.1255
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.69560907 eV

  energy  without entropy=    -1810.69560907  energy(sigma->0) =    -1810.69560907
 
 d Force =-0.7530115E-01[-0.133E+00,-0.174E-01]  d Energy =-0.7498682E-01-0.314E-03
 d Force =-0.1147927E+01[-0.146E+01,-0.839E+00]  d Ewald  =-0.1147806E+01-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.1008


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.766155    1.059195
  FORCE total and by dimension   18.345792    2.540882
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.695609  see above
  kinetic energy EKIN   =        12.478987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.216622 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2561: real time      0.2904
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135961.24 KBytes
  max/ min on nodes  :       7038.01       4312.29

    ORTHCH:  cpu time      0.2868: real time      0.2891
     LOOP+:  cpu time     11.6413: real time     11.7834


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.8181: real time      3.8505
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.9844: real time      4.0183

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8391494E-01  (-0.1764444E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9192029 magnetization 

  free energy =  -0.181061166965E+04  energy without entropy=  -0.181061166965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2895: real time      0.2920
  RMM-DIIS:  cpu time      1.4778: real time      1.4945
    ORTHCH:  cpu time      0.0895: real time      0.0901
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0996: real time      0.1003
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.0457: real time      2.0669

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1243547E-02  (-0.1286712E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9193502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4998
  0.4998

  free energy =  -0.181061291320E+04  energy without entropy=  -0.181061291320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1310: real time      0.1336
    SETDIJ:  cpu time      0.0302: real time      0.0303
    EDDIAG:  cpu time      0.3001: real time      0.3026
  RMM-DIIS:  cpu time      1.7510: real time      1.7701
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3616: real time      2.3868

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3403700E-03  (-0.3433919E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9194693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5522
  0.5522  0.5522

  free energy =  -0.181061325357E+04  energy without entropy=  -0.181061325357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0868
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.1457: real time      1.1561
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6049: real time      1.6188

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.1908771E-04  (-0.3207062E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9194693 magnetization 

  free energy =  -0.181061327266E+04  energy without entropy=  -0.181061327266E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8009: real time      0.8067
    FORCOR:  cpu time      0.1256: real time      0.1262
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.61327266 eV

  energy  without entropy=    -1810.61327266  energy(sigma->0) =    -1810.61327266
 
 d Force =-0.8257327E-01[-0.141E+00,-0.246E-01]  d Energy =-0.8233642E-01-0.237E-03
 d Force =-0.1277777E+01[-0.158E+01,-0.972E+00]  d Ewald  =-0.1277657E+01-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.1317


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.738299    1.062096
  FORCE total and by dimension   18.396047    2.570851
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.613273  see above
  kinetic energy EKIN   =        12.396483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.216790 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2594: real time      0.3962
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135972.79 KBytes
  max/ min on nodes  :       7038.46       4312.82

    ORTHCH:  cpu time      0.2869: real time      0.2890
     LOOP+:  cpu time     11.7872: real time     12.0717


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7538: real time      3.7851
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9178: real time      3.9506

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9136268E-01  (-0.1793834E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9211284 magnetization 

  free energy =  -0.181052189089E+04  energy without entropy=  -0.181052189089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0186: real time      0.0192
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.4977: real time      1.5109
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0244: real time      2.0422

 eigenvalue-minimisations  :  1547
 total energy-change (2. order) :-0.1868934E-02  (-0.1987657E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9214527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5289
  0.5289

  free energy =  -0.181052375982E+04  energy without entropy=  -0.181052375982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.7781: real time      1.7933
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2925: real time      2.3115

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4900474E-03  (-0.5046547E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9217028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  0.7926  0.7926

  free energy =  -0.181052424987E+04  energy without entropy=  -0.181052424987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.3212: real time      1.3331
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7614: real time      1.7770

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.1791169E-04  (-0.5152843E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9217028 magnetization 

  free energy =  -0.181052426778E+04  energy without entropy=  -0.181052426778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8018: real time      0.8078
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.52426778 eV

  energy  without entropy=    -1810.52426778  energy(sigma->0) =    -1810.52426778
 
 d Force =-0.8930667E-01[-0.147E+00,-0.314E-01]  d Energy =-0.8900487E-01-0.302E-03
 d Force =-0.1380273E+01[-0.168E+01,-0.108E+01]  d Ewald  =-0.1380163E+01-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.699704    1.065946
  FORCE total and by dimension   18.462720    2.605085
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.524268  see above
  kinetic energy EKIN   =        12.307268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217000 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2552: real time      0.2998
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135975.09 KBytes
  max/ min on nodes  :       7041.12       4312.70

    ORTHCH:  cpu time      0.2879: real time      0.2902
     LOOP+:  cpu time     11.7800: real time     11.9259


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7129: real time      3.7441
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0770: real time      0.0775
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8777: real time      3.9105

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9687909E-01  (-0.2780137E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9235137 magnetization 

  free energy =  -0.181042737078E+04  energy without entropy=  -0.181042737078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4765: real time      1.4893
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0008: real time      2.0176

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1592657E-02  (-0.1716382E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9237330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.7400

  free energy =  -0.181042896344E+04  energy without entropy=  -0.181042896344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1172: real time      0.1181
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7502: real time      1.7660
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3165: real time      2.3365

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4644407E-03  (-0.4609625E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9239633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  0.7833  0.7833

  free energy =  -0.181042942788E+04  energy without entropy=  -0.181042942788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.1005
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.2717: real time      1.2825
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7138: real time      1.7589

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2503961E-04  (-0.4493188E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9239633 magnetization 

  free energy =  -0.181042945292E+04  energy without entropy=  -0.181042945292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8017: real time      0.8075
    FORCOR:  cpu time      0.1230: real time      0.1236
    FORHAR:  cpu time      0.0611: real time      0.0614
    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  =     -1810.42945292 eV

  energy  without entropy=    -1810.42945292  energy(sigma->0) =    -1810.42945292
 
 d Force =-0.9501849E-01[-0.153E+00,-0.373E-01]  d Energy =-0.9481487E-01-0.204E-03
 d Force =-0.1451831E+01[-0.175E+01,-0.116E+01]  d Ewald  =-0.1451735E+01-0.967E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.669777    1.070754
  FORCE total and by dimension   18.545999    2.633317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.429453  see above
  kinetic energy EKIN   =        12.212367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217086 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2626: real time      0.2785
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135974.82 KBytes
  max/ min on nodes  :       7041.92       4311.97

    ORTHCH:  cpu time      0.2861: real time      0.2883
     LOOP+:  cpu time     11.6985: real time     11.8447


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7880: real time      3.8196
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9546: real time      3.9878

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1010282E+00  (-0.2442708E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9262854 magnetization 

  free energy =  -0.181032839965E+04  energy without entropy=  -0.181032839965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2886: real time      0.2910
  RMM-DIIS:  cpu time      1.4808: real time      1.4937
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0025: real time      2.0195

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1470100E-02  (-0.1526071E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9263735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  0.7056

  free energy =  -0.181032986975E+04  energy without entropy=  -0.181032986975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.8023: real time      1.8304
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3171: real time      2.3491

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4165426E-03  (-0.4221831E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9264066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5964
  0.5964  0.5964

  free energy =  -0.181033028629E+04  energy without entropy=  -0.181033028629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2857: real time      0.2882
  RMM-DIIS:  cpu time      1.2026: real time      1.2133
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6448: real time      1.6593

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.2894062E-04  (-0.3841246E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9264066 magnetization 

  free energy =  -0.181033031523E+04  energy without entropy=  -0.181033031523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8041: real time      0.8109
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.33031523 eV

  energy  without entropy=    -1810.33031523  energy(sigma->0) =    -1810.33031523
 
 d Force =-0.9936574E-01[-0.157E+00,-0.419E-01]  d Energy =-0.9913768E-01-0.228E-03
 d Force =-0.1489867E+01[-0.178E+01,-0.120E+01]  d Ewald  =-0.1489779E+01-0.883E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.691332    1.076699
  FORCE total and by dimension   18.648970    2.652829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.330315  see above
  kinetic energy EKIN   =        12.113148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217167 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2539: real time      0.2945
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135984.13 KBytes
  max/ min on nodes  :       7042.27       4311.62

    ORTHCH:  cpu time      0.2873: real time      0.2897
     LOOP+:  cpu time     11.7025: real time     11.8566


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7720: real time      3.8048
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0796: real time      0.0802
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9406: real time      3.9749

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1034512E+00  (-0.2899647E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9287622 magnetization 

  free energy =  -0.181022683513E+04  energy without entropy=  -0.181022683513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0661
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2907: real time      0.2931
  RMM-DIIS:  cpu time      1.4588: real time      1.4716
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9810: real time      1.9985

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1465557E-02  (-0.1523726E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9287789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809

  free energy =  -0.181022830068E+04  energy without entropy=  -0.181022830068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.7220: real time      1.7373
    ORTHCH:  cpu time      0.0861: real time      0.0865
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0998: real time      0.1003
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2818: real time      2.3012

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3827494E-03  (-0.3815556E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9287680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  0.5991  0.5991

  free energy =  -0.181022868343E+04  energy without entropy=  -0.181022868343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2851: real time      0.2874
  RMM-DIIS:  cpu time      1.2208: real time      1.2322
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6631: real time      1.6781

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2945981E-04  (-0.3957385E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9287680 magnetization 

  free energy =  -0.181022871289E+04  energy without entropy=  -0.181022871289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0992: real time      0.0997
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      0.8102: real time      0.8161
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.22871289 eV

  energy  without entropy=    -1810.22871289  energy(sigma->0) =    -1810.22871289
 
 d Force =-0.1018025E+00[-0.159E+00,-0.448E-01]  d Energy =-0.1016023E+00-0.200E-03
 d Force =-0.1492762E+01[-0.178E+01,-0.121E+01]  d Ewald  =-0.1492699E+01-0.630E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.1245


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.708429    1.083602
  FORCE total and by dimension   18.768537    2.667181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.228713  see above
  kinetic energy EKIN   =        12.011514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217199 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2523: real time      0.2868
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135972.80 KBytes
  max/ min on nodes  :       7041.61       4311.82

    ORTHCH:  cpu time      0.2869: real time      0.2893
     LOOP+:  cpu time     11.6838: real time     11.8530


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8226: real time      3.8544
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9851: real time      4.0184

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1033748E+00  (-0.1780091E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9307187 magnetization 

  free energy =  -0.181012530867E+04  energy without entropy=  -0.181012530867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.4790: real time      1.4923
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0049: real time      2.0222

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1330024E-02  (-0.1428762E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9309838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994

  free energy =  -0.181012663870E+04  energy without entropy=  -0.181012663870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.8341: real time      1.8512
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3519: real time      2.3731

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3843702E-03  (-0.3927952E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9311248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  0.6963  0.6963

  free energy =  -0.181012702307E+04  energy without entropy=  -0.181012702307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2852: real time      0.2874
  RMM-DIIS:  cpu time      1.1608: real time      1.1713
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6030: real time      1.6170

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.1200030E-04  (-0.3656544E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9311248 magnetization 

  free energy =  -0.181012703507E+04  energy without entropy=  -0.181012703507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8018: real time      0.8080
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0626: real time      0.0628
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.12703507 eV

  energy  without entropy=    -1810.12703507  energy(sigma->0) =    -1810.12703507
 
 d Force =-0.1018365E+00[-0.158E+00,-0.454E-01]  d Energy =-0.1016778E+00-0.159E-03
 d Force =-0.1460311E+01[-0.174E+01,-0.118E+01]  d Ewald  =-0.1460266E+01-0.451E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.711999    1.091100
  FORCE total and by dimension   18.898399    2.667461
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.127035  see above
  kinetic energy EKIN   =        11.909858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217177 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2571: real time      0.3020
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135969.14 KBytes
  max/ min on nodes  :       7044.41       4311.53

    ORTHCH:  cpu time      0.2846: real time      0.2871
     LOOP+:  cpu time     11.7603: real time     11.9075


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7323: real time      3.7680
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8952: real time      3.9325

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1009892E+00  (-0.2975460E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9333995 magnetization 

  free energy =  -0.181002603390E+04  energy without entropy=  -0.181002603390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1149
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2935: real time      0.2958
  RMM-DIIS:  cpu time      1.4667: real time      1.4805
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0439: real time      2.0619

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1530974E-02  (-0.1637762E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9334338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  0.6294

  free energy =  -0.181002756488E+04  energy without entropy=  -0.181002756488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.7845: real time      1.8002
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3004: real time      2.3201

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4130191E-03  (-0.4158037E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9335266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  0.7677  0.7677

  free energy =  -0.181002797790E+04  energy without entropy=  -0.181002797790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.2892: real time      1.3006
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7302: real time      1.7452

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.1715198E-04  (-0.4417853E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9335266 magnetization 

  free energy =  -0.181002799505E+04  energy without entropy=  -0.181002799505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0923: real time      0.0929
    FORLOC:  cpu time      0.0664: real time      0.0666
    FORNL :  cpu time      0.8022: real time      0.8083
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.02799505 eV

  energy  without entropy=    -1810.02799505  energy(sigma->0) =    -1810.02799505
 
 d Force =-0.9927431E-01[-0.155E+00,-0.435E-01]  d Energy =-0.9904002E-01-0.234E-03
 d Force =-0.1393901E+01[-0.166E+01,-0.113E+01]  d Ewald  =-0.1393862E+01-0.381E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.711995    1.098905
  FORCE total and by dimension   19.033590    2.663872
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.027995  see above
  kinetic energy EKIN   =        11.810762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217233 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2582: real time      0.3044
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135965.52 KBytes
  max/ min on nodes  :       7043.10       4311.66

    ORTHCH:  cpu time      0.2871: real time      0.2893
     LOOP+:  cpu time     11.7934: real time     11.9457


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0654
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time      3.6603: real time      3.6911
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8221: real time      3.8543

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9538166E-01  (-0.2136400E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9359266 magnetization 

  free energy =  -0.180993259623E+04  energy without entropy=  -0.180993259623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2911: real time      0.2934
  RMM-DIIS:  cpu time      1.5768: real time      1.5901
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1036: real time      2.1211

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1238462E-02  (-0.1336342E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9357914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244

  free energy =  -0.180993383470E+04  energy without entropy=  -0.180993383470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0696
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.7427: real time      1.7593
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0772: real time      0.0781
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2660: real time      2.2871

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3548343E-03  (-0.3595621E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9357084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966  0.6966

  free energy =  -0.180993418953E+04  energy without entropy=  -0.180993418953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0881
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.2518: real time      1.2626
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7138: real time      1.7283

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.1252590E-04  (-0.3574894E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9357084 magnetization 

  free energy =  -0.180993420206E+04  energy without entropy=  -0.180993420206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0756
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8032: real time      0.8094
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1809.93420206 eV

  energy  without entropy=    -1809.93420206  energy(sigma->0) =    -1809.93420206
 
 d Force =-0.9392940E-01[-0.149E+00,-0.389E-01]  d Energy =-0.9379299E-01-0.136E-03
 d Force =-0.1296352E+01[-0.156E+01,-0.103E+01]  d Ewald  =-0.1296332E+01-0.202E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0965


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.707474    1.106562
  FORCE total and by dimension   19.166215    2.655908
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.934202  see above
  kinetic energy EKIN   =        11.716998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217204 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2600: real time      0.2745
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135962.88 KBytes
  max/ min on nodes  :       7042.72       4312.02

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     11.7072: real time     11.8282


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7080: real time      3.7403
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8715: real time      3.9053

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8741108E-01  (-0.2974541E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9378345 magnetization 

  free energy =  -0.180984677845E+04  energy without entropy=  -0.180984677845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2913: real time      0.2937
  RMM-DIIS:  cpu time      1.4711: real time      1.4837
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9966: real time      2.0135

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1326457E-02  (-0.1442822E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9377254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6783
  0.6783

  free energy =  -0.180984810490E+04  energy without entropy=  -0.180984810490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.7159: real time      1.7310
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1140: real time      0.1166
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2706: real time      2.2919

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3491528E-03  (-0.3505493E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9376833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475  0.7475

  free energy =  -0.180984845406E+04  energy without entropy=  -0.180984845406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0729
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2960: real time      0.2993
  RMM-DIIS:  cpu time      1.1786: real time      1.1916
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6354: real time      1.6552

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.1743763E-04  (-0.3880712E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9376833 magnetization 

  free energy =  -0.180984847149E+04  energy without entropy=  -0.180984847149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0739
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8006: real time      0.8065
    FORCOR:  cpu time      0.1245: real time      0.1252
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0022: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.84847149 eV

  energy  without entropy=    -1809.84847149  energy(sigma->0) =    -1809.84847149
 
 d Force =-0.8589217E-01[-0.140E+00,-0.314E-01]  d Energy =-0.8573056E-01-0.162E-03
 d Force =-0.1171789E+01[-0.143E+01,-0.916E+00]  d Ewald  =-0.1171785E+01-0.411E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0999


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.698297    1.113755
  FORCE total and by dimension   19.290807    2.642239
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.848471  see above
  kinetic energy EKIN   =        11.631247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217224 eV

  maximum distance moved by ions :      0.95E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   312.010
 mean temperature <T/S>/<1/S>  :   312.010

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2655: real time      0.3041
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135965.77 KBytes
  max/ min on nodes  :       7043.11       4313.20

    ORTHCH:  cpu time      0.2845: real time      0.2869
     LOOP+:  cpu time     11.5637: real time     11.7191


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7135: real time      3.7443
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8754: real time      3.9076

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7721253E-01  (-0.1815653E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9390767 magnetization 

  free energy =  -0.180977124152E+04  energy without entropy=  -0.180977124152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4972: real time      1.5103
    ORTHCH:  cpu time      0.0691: real time      0.0696
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0220: real time      2.0392

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1272145E-02  (-0.1387434E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9392330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013

  free energy =  -0.180977251367E+04  energy without entropy=  -0.180977251367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.7311: real time      1.7464
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2461: real time      2.2660

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3570381E-03  (-0.3592718E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9393057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  0.6865  0.6865

  free energy =  -0.180977287071E+04  energy without entropy=  -0.180977287071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2800: real time      0.2824
  RMM-DIIS:  cpu time      1.1795: real time      1.1901
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6169: real time      1.6310

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.2003305E-04  (-0.3563684E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9393057 magnetization 

  free energy =  -0.180977289074E+04  energy without entropy=  -0.180977289074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8014: real time      0.8075
    FORCOR:  cpu time      0.1515: real time      0.1522
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1809.77289074 eV

  energy  without entropy=    -1809.77289074  energy(sigma->0) =    -1809.77289074
 
 d Force =-0.7566971E-01[-0.130E+00,-0.217E-01]  d Energy =-0.7558076E-01-0.890E-04
 d Force =-0.1025296E+01[-0.128E+01,-0.774E+00]  d Ewald  =-0.1025302E+01 0.596E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: 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     2.730342    1.119946
  FORCE total and by dimension   19.398032    2.622829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.772891  see above
  kinetic energy EKIN   =        11.555680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217210 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2616: real time      0.2776
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135965.79 KBytes
  max/ min on nodes  :       7041.62       4311.91

    ORTHCH:  cpu time      0.2962: real time      0.2986
     LOOP+:  cpu time     11.5883: real time     11.7036


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0690
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6516: real time      3.6846
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8170: real time      3.8515

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6509283E-01  (-0.2179648E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9406122 magnetization 

  free energy =  -0.180970777787E+04  energy without entropy=  -0.180970777787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0688
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.4036: real time      0.4065
  RMM-DIIS:  cpu time      3.1236: real time      3.1454
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.7618: real time      3.7895

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1271393E-02  (-0.1358746E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9407522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984

  free energy =  -0.180970904927E+04  energy without entropy=  -0.180970904927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2812: real time      0.2837
  RMM-DIIS:  cpu time      1.7689: real time      1.7865
    ORTHCH:  cpu time      0.0730: real time      0.0735
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2863: real time      2.3084

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3438078E-03  (-0.3439814E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9407812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  0.6776  0.6776

  free energy =  -0.180970939307E+04  energy without entropy=  -0.180970939307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2813: real time      0.2838
  RMM-DIIS:  cpu time      1.1621: real time      1.1736
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6003: real time      1.6159

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.2054180E-04  (-0.3566716E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9407812 magnetization 

  free energy =  -0.180970941361E+04  energy without entropy=  -0.180970941361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8058: real time      0.8126
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0598: real time      0.0601
    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  =     -1809.70941361 eV

  energy  without entropy=    -1809.70941361  energy(sigma->0) =    -1809.70941361
 
 d Force =-0.6365959E-01[-0.117E+00,-0.102E-01]  d Energy =-0.6347712E-01-0.182E-03
 d Force =-0.8627866E+00[-0.111E+01,-0.615E+00]  d Ewald  =-0.8628038E+00 0.173E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: 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     2.785932    1.125003
  FORCE total and by dimension   19.485615    2.598089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.709414  see above
  kinetic energy EKIN   =        11.492081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217333 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2559: real time      0.4951
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135972.55 KBytes
  max/ min on nodes  :       7041.43       4314.88

    ORTHCH:  cpu time      0.2873: real time      0.2895
     LOOP+:  cpu time     13.3721: real time     13.7279


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7123: real time      3.7426
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0757
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8768: real time      3.9094

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5185153E-01  (-0.2148426E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9416887 magnetization 

  free energy =  -0.180965754155E+04  energy without entropy=  -0.180965754155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0884
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2905: real time      0.2929
  RMM-DIIS:  cpu time      1.4648: real time      1.4774
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0111: real time      2.0279

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1193756E-02  (-0.1282074E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9419527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703

  free energy =  -0.180965873530E+04  energy without entropy=  -0.180965873530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2839: real time      0.2862
  RMM-DIIS:  cpu time      1.8649: real time      1.8819
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3828: real time      2.4039

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3169030E-03  (-0.3192443E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9420635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867  0.6867

  free energy =  -0.180965905221E+04  energy without entropy=  -0.180965905221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3377: real time      0.3403
  RMM-DIIS:  cpu time      1.2141: real time      1.2251
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7088: real time      1.7235

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.1620631E-04  (-0.3364076E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9420635 magnetization 

  free energy =  -0.180965906841E+04  energy without entropy=  -0.180965906841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8029: real time      0.8092
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.65906841 eV

  energy  without entropy=    -1809.65906841  energy(sigma->0) =    -1809.65906841
 
 d Force =-0.5051875E-01[-0.104E+00, 0.283E-02]  d Energy =-0.5034520E-01-0.174E-03
 d Force =-0.6904706E+00[-0.935E+00,-0.446E+00]  d Ewald  =-0.6904924E+00 0.218E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: 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     2.919086    1.128634
  FORCE total and by dimension   19.548522    2.569217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.659068  see above
  kinetic energy EKIN   =        11.441571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217497 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2570: real time      0.3039
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135977.29 KBytes
  max/ min on nodes  :       7043.56       4314.21

    ORTHCH:  cpu time      0.2859: real time      0.2881
     LOOP+:  cpu time     11.7673: real time     11.9239


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6759: real time      3.7070
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8409: real time      3.8736

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3842252E-01  (-0.2004884E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9429689 magnetization 

  free energy =  -0.180962062968E+04  energy without entropy=  -0.180962062968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3007: real time      0.3033
  RMM-DIIS:  cpu time      1.7275: real time      1.7413
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2623: real time      2.2804

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1179911E-02  (-0.1279615E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9430096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  0.6442

  free energy =  -0.180962180959E+04  energy without entropy=  -0.180962180959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3989: real time      0.4015
  RMM-DIIS:  cpu time      2.9304: real time      2.9501
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.5623: real time      3.5865

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3207731E-03  (-0.3243255E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9430561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7105
  0.7105  0.7105

  free energy =  -0.180962213037E+04  energy without entropy=  -0.180962213037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0878
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.1271: real time      1.1371
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5845: real time      1.6018

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) :-0.1137039E-04  (-0.3349686E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9430561 magnetization 

  free energy =  -0.180962214174E+04  energy without entropy=  -0.180962214174E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8003: real time      0.8063
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1809.62214174 eV

  energy  without entropy=    -1809.62214174  energy(sigma->0) =    -1809.62214174
 
 d Force =-0.3709159E-01[-0.904E-01, 0.162E-01]  d Energy =-0.3692668E-01-0.165E-03
 d Force =-0.5146904E+00[-0.757E+00,-0.272E+00]  d Ewald  =-0.5147211E+00 0.307E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     3.090699    1.130660
  FORCE total and by dimension   19.583603    2.536193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.622142  see above
  kinetic energy EKIN   =        11.404437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217704 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2585: real time      0.2751
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135967.16 KBytes
  max/ min on nodes  :       7044.52       4312.91

    ORTHCH:  cpu time      0.3304: real time      0.3329
     LOOP+:  cpu time     13.0804: real time     13.2284


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0364: real time      0.0366
     EDDAV:  cpu time      3.8191: real time      3.8511
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.0004: real time      4.0340

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2572004E-01  (-0.1931956E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9436577 magnetization 

  free energy =  -0.180959641033E+04  energy without entropy=  -0.180959641033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2898: real time      0.2935
  RMM-DIIS:  cpu time      1.4931: real time      1.5088
    ORTHCH:  cpu time      0.0840: real time      0.0846
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0307: real time      2.0519

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1322295E-02  (-0.1451779E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9437494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6408
  0.6408

  free energy =  -0.180959773262E+04  energy without entropy=  -0.180959773262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2838
  RMM-DIIS:  cpu time      1.7476: real time      1.7635
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2622: real time      2.2826

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3722855E-03  (-0.3788727E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9437120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  0.7736  0.7736

  free energy =  -0.180959810491E+04  energy without entropy=  -0.180959810491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2794: real time      0.2817
  RMM-DIIS:  cpu time      1.1707: real time      1.1816
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6072: real time      1.6216

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.1009972E-04  (-0.3866504E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9437120 magnetization 

  free energy =  -0.180959811501E+04  energy without entropy=  -0.180959811501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7988: real time      0.8049
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1809.59811501 eV

  energy  without entropy=    -1809.59811501  energy(sigma->0) =    -1809.59811501
 
 d Force =-0.2416887E-01[-0.777E-01, 0.294E-01]  d Energy =-0.2402673E-01-0.142E-03
 d Force =-0.3412422E+00[-0.583E+00,-0.995E-01]  d Ewald  =-0.3412779E+00 0.357E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: 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     3.240925    1.131095
  FORCE total and by dimension   19.591141    2.625764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.598115  see above
  kinetic energy EKIN   =        11.380176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.217939 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2555: real time      0.2877
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135962.72 KBytes
  max/ min on nodes  :       7043.50       4314.16

    ORTHCH:  cpu time      0.3158: real time      0.3183
     LOOP+:  cpu time     11.7109: real time     11.8596


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0678
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6480: real time      3.6807
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8133: real time      3.8475

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1404808E-01  (-0.2575869E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9439468 magnetization 

  free energy =  -0.180958405682E+04  energy without entropy=  -0.180958405682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2936: real time      0.2960
  RMM-DIIS:  cpu time      1.4574: real time      1.4701
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9849: real time      2.0024

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1294598E-02  (-0.1412629E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9441653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  0.6786

  free energy =  -0.180958535142E+04  energy without entropy=  -0.180958535142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2866: real time      0.2888
  RMM-DIIS:  cpu time      1.7596: real time      1.7750
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2795: real time      2.2988

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3498538E-03  (-0.3495797E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9442045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  0.7509  0.7509

  free energy =  -0.180958570127E+04  energy without entropy=  -0.180958570127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.3276: real time      0.3300
  RMM-DIIS:  cpu time      1.2616: real time      1.2725
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7468: real time      1.7613

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1638977E-04  (-0.3876206E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9442045 magnetization 

  free energy =  -0.180958571766E+04  energy without entropy=  -0.180958571766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8020: real time      0.8077
    FORCOR:  cpu time      0.1236: real time      0.1241
    FORHAR:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.58571766 eV

  energy  without entropy=    -1809.58571766  energy(sigma->0) =    -1809.58571766
 
 d Force =-0.1255959E-01[-0.664E-01, 0.413E-01]  d Energy =-0.1239734E-01-0.162E-03
 d Force =-0.1752933E+00[-0.417E+00, 0.662E-01]  d Ewald  =-0.1753283E+00 0.350E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.1240


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.366220    1.130028
  FORCE total and by dimension   19.572666    2.808478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.585718  see above
  kinetic energy EKIN   =        11.367484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.218234 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2553: real time      0.2924
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135960.85 KBytes
  max/ min on nodes  :       7042.84       4313.76

    ORTHCH:  cpu time      0.2866: real time      0.2888
     LOOP+:  cpu time     11.6098: real time     11.7766


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7447: real time      3.7752
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9113: real time      3.9434

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4284910E-02  (-0.2132461E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9442541 magnetization 

  free energy =  -0.180958141636E+04  energy without entropy=  -0.180958141636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0693
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2912: real time      0.2937
  RMM-DIIS:  cpu time      1.4665: real time      1.4793
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9912: real time      2.0104

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1144900E-02  (-0.1256049E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9443955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.180958256126E+04  energy without entropy=  -0.180958256126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3093: real time      0.3303
  RMM-DIIS:  cpu time      1.7359: real time      1.7507
    ORTHCH:  cpu time      0.0702: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2793: real time      2.3169

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3186990E-03  (-0.3220738E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9443791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  0.7316  0.7316

  free energy =  -0.180958287996E+04  energy without entropy=  -0.180958287996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.1376: real time      1.1479
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5764: real time      1.5903

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) :-0.1317071E-04  (-0.3406393E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9443791 magnetization 

  free energy =  -0.180958289313E+04  energy without entropy=  -0.180958289313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8046: real time      0.8107
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.58289313 eV

  energy  without entropy=    -1809.58289313  energy(sigma->0) =    -1809.58289313
 
 d Force =-0.3003242E-02[-0.575E-01, 0.515E-01]  d Energy =-0.2824530E-02-0.179E-03
 d Force =-0.2081595E-01[-0.262E+00, 0.221E+00]  d Ewald  =-0.2085104E-01 0.351E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.1040


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.459753    1.127647
  FORCE total and by dimension   19.531422    2.950079
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.582893  see above
  kinetic energy EKIN   =        11.364319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.218574 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.2557: real time      0.2883
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135969.16 KBytes
  max/ min on nodes  :       7040.65       4312.82

    ORTHCH:  cpu time      0.2896: real time      0.2919
     LOOP+:  cpu time     11.5725: real time     11.7349


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7051: real time      3.7371
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0752: real time      0.0758
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8707: real time      3.9042

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2382276E-02  (-0.2185082E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9441813 magnetization 

  free energy =  -0.180958526224E+04  energy without entropy=  -0.180958526224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0994
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2903: real time      0.2927
  RMM-DIIS:  cpu time      1.4734: real time      1.4862
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0324: real time      2.0493

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1368015E-02  (-0.1467380E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9444927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  0.7088

  free energy =  -0.180958663025E+04  energy without entropy=  -0.180958663025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2871: real time      0.2894
  RMM-DIIS:  cpu time      1.8078: real time      1.8235
    ORTHCH:  cpu time      0.1059: real time      0.1065
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3666: real time      2.3866

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4047987E-03  (-0.4039496E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9445673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6979
  0.6979  0.6979

  free energy =  -0.180958703505E+04  energy without entropy=  -0.180958703505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3501: real time      0.3528
  RMM-DIIS:  cpu time      1.1810: real time      1.1915
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6877: real time      1.7020

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2153707E-04  (-0.3737823E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9445673 magnetization 

  free energy =  -0.180958705659E+04  energy without entropy=  -0.180958705659E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8004: real time      0.8065
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.58705659 eV

  energy  without entropy=    -1809.58705659  energy(sigma->0) =    -1809.58705659
 
 d Force = 0.4001296E-02[-0.511E-01, 0.591E-01]  d Energy = 0.4163455E-02-0.162E-03
 d Force = 0.1194655E+00[-0.122E+00, 0.361E+00]  d Ewald  = 0.1194252E+00 0.404E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.1128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.523627    1.124247
  FORCE total and by dimension   19.472535    3.058204
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.587057  see above
  kinetic energy EKIN   =        11.368144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.218913 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.2592: real time      0.3276
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135974.48 KBytes
  max/ min on nodes  :       7040.55       4314.45

    ORTHCH:  cpu time      0.2865: real time      0.2888
     LOOP+:  cpu time     11.7457: real time     11.9330


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.7523: real time      3.7835
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9142: real time      3.9469

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6640868E-02  (-0.2662852E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9441586 magnetization 

  free energy =  -0.180959367592E+04  energy without entropy=  -0.180959367592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0685
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2905: real time      0.2929
  RMM-DIIS:  cpu time      1.4699: real time      1.4828
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9961: real time      2.0132

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1456976E-02  (-0.1536430E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9445158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663

  free energy =  -0.180959513290E+04  energy without entropy=  -0.180959513290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.7745: real time      1.7900
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2884: real time      2.3081

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4016511E-03  (-0.4011770E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9445946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608  0.6608

  free energy =  -0.180959553455E+04  energy without entropy=  -0.180959553455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0826
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.1969: real time      1.2076
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6505: real time      1.6647

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2414385E-04  (-0.3946588E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9445946 magnetization 

  free energy =  -0.180959555869E+04  energy without entropy=  -0.180959555869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0477: real time      0.0480
    FORNL :  cpu time      0.8011: real time      0.8071
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.59555869 eV

  energy  without entropy=    -1809.59555869  energy(sigma->0) =    -1809.59555869
 
 d Force = 0.8283547E-02[-0.475E-01, 0.641E-01]  d Energy = 0.8502101E-02-0.219E-03
 d Force = 0.2442184E+00[ 0.227E-02, 0.486E+00]  d Ewald  = 0.2441743E+00 0.441E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0948


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.548027    1.120466
  FORCE total and by dimension   19.407049    3.121821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.595559  see above
  kinetic energy EKIN   =        11.376258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.219301 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2572: real time      0.2705
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135966.15 KBytes
  max/ min on nodes  :       7039.16       4314.02

    ORTHCH:  cpu time      0.2869: real time      0.2893
     LOOP+:  cpu time     11.6535: real time     11.7832


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7228: real time      3.7551
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8851: real time      3.9189

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8478574E-02  (-0.2459708E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9441047 magnetization 

  free energy =  -0.180960401312E+04  energy without entropy=  -0.180960401312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2923: real time      0.2947
  RMM-DIIS:  cpu time      1.4647: real time      1.4775
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9907: real time      2.0074

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1305549E-02  (-0.1389640E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9444719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6395
  0.6395

  free energy =  -0.180960531867E+04  energy without entropy=  -0.180960531867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.7636: real time      1.7807
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2779: real time      2.2990

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3462139E-03  (-0.3457982E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9446688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  0.6689  0.6689

  free energy =  -0.180960566489E+04  energy without entropy=  -0.180960566489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.1971: real time      1.2079
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6364: real time      1.6506

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.2020088E-04  (-0.3737078E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9446688 magnetization 

  free energy =  -0.180960568509E+04  energy without entropy=  -0.180960568509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8019: real time      0.8079
    FORCOR:  cpu time      0.1238: real time      0.1243
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.60568509 eV

  energy  without entropy=    -1809.60568509  energy(sigma->0) =    -1809.60568509
 
 d Force = 0.9908068E-02[-0.465E-01, 0.663E-01]  d Energy = 0.1012639E-01-0.218E-03
 d Force = 0.3536132E+00[ 0.112E+00, 0.595E+00]  d Ewald  = 0.3535613E+00 0.519E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.1022


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.542913    1.116750
  FORCE total and by dimension   19.342676    3.152419
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.605685  see above
  kinetic energy EKIN   =        11.386021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.219664 eV

  maximum distance moved by ions :      0.85E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.315
 mean temperature <T/S>/<1/S>  :   295.315

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2663: real time      0.3015
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135952.26 KBytes
  max/ min on nodes  :       7036.45       4314.73

    ORTHCH:  cpu time      0.2867: real time      0.2888
     LOOP+:  cpu time     11.5858: real time     11.7318


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0667
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.7096: real time      3.7396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8723: real time      3.9038

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.7844331E-02  (-0.1643867E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9441466 magnetization 

  free energy =  -0.180961350922E+04  energy without entropy=  -0.180961350922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0690
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2903: real time      0.2927
  RMM-DIIS:  cpu time      1.4632: real time      1.4756
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9899: real time      2.0064

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1241096E-02  (-0.1352445E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9444440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6159

  free energy =  -0.180961475031E+04  energy without entropy=  -0.180961475031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0687
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2852: real time      0.2876
  RMM-DIIS:  cpu time      1.7598: real time      1.7756
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2799: real time      2.3006

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3606712E-03  (-0.3664408E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9445361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305  0.7305

  free energy =  -0.180961511098E+04  energy without entropy=  -0.180961511098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.1693: real time      1.1799
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6100: real time      1.6242

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.1159398E-04  (-0.3661600E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9445361 magnetization 

  free energy =  -0.180961512258E+04  energy without entropy=  -0.180961512258E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8092: real time      0.8154
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0609: real time      0.0611
    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  =     -1809.61512258 eV

  energy  without entropy=    -1809.61512258  energy(sigma->0) =    -1809.61512258
 
 d Force = 0.9271913E-02[-0.477E-01, 0.662E-01]  d Energy = 0.9437492E-02-0.166E-03
 d Force = 0.4491739E+00[ 0.209E+00, 0.689E+00]  d Ewald  = 0.4491120E+00 0.619E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: 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     3.506207    1.113582
  FORCE total and by dimension   19.287799    3.149301
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.615123  see above
  kinetic energy EKIN   =        11.395190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.219932 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2576: real time      0.2781
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135941.07 KBytes
  max/ min on nodes  :       7034.05       4315.34

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.5441: real time     11.6678


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0664
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.7842: real time      3.8167
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9466: real time      3.9806

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5596174E-02  (-0.2265284E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9441199 magnetization 

  free energy =  -0.180962070716E+04  energy without entropy=  -0.180962070716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0697
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2906: real time      0.2930
  RMM-DIIS:  cpu time      1.4590: real time      1.4719
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9859: real time      2.0031

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1323480E-02  (-0.1437404E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9444344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  0.6520

  free energy =  -0.180962203064E+04  energy without entropy=  -0.180962203064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0680
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2846
  RMM-DIIS:  cpu time      1.7463: real time      1.8058
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2628: real time      2.3280

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3528660E-03  (-0.3551639E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9445674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464  0.7464

  free energy =  -0.180962238350E+04  energy without entropy=  -0.180962238350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2817: real time      0.2843
  RMM-DIIS:  cpu time      1.1894: real time      1.2011
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6275: real time      1.6432

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.1359404E-04  (-0.3863834E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9445674 magnetization 

  free energy =  -0.180962239710E+04  energy without entropy=  -0.180962239710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0739
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8009: real time      0.8077
    FORCOR:  cpu time      0.1252: real time      0.1259
    FORHAR:  cpu time      0.0598: real time      0.0602
    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  =     -1809.62239710 eV

  energy  without entropy=    -1809.62239710  energy(sigma->0) =    -1809.62239710
 
 d Force = 0.7059784E-02[-0.501E-01, 0.642E-01]  d Energy = 0.7274520E-02-0.215E-03
 d Force = 0.5333934E+00[ 0.296E+00, 0.771E+00]  d Ewald  = 0.5333200E+00 0.734E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.486236    1.111303
  FORCE total and by dimension   19.248328    3.377467
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.622397  see above
  kinetic energy EKIN   =        11.402201
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220196 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2589: real time      0.2722
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135939.20 KBytes
  max/ min on nodes  :       7034.70       4316.42

    ORTHCH:  cpu time      0.2853: real time      0.2873
     LOOP+:  cpu time     11.6069: real time     11.7683


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7394: real time      3.7700
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9034: real time      3.9355

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2560674E-02  (-0.1871041E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9445131 magnetization 

  free energy =  -0.180962494418E+04  energy without entropy=  -0.180962494418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0884
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2922: real time      0.2944
  RMM-DIIS:  cpu time      1.4738: real time      1.4867
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0209: real time      2.0378

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1433287E-02  (-0.1522177E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9445435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.180962637746E+04  energy without entropy=  -0.180962637746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.7674: real time      1.7825
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2829: real time      2.3019

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3954975E-03  (-0.3986136E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9444799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6889
  0.6889  0.6889

  free energy =  -0.180962677296E+04  energy without entropy=  -0.180962677296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.2347: real time      1.2454
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6730: real time      1.6873

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2127450E-04  (-0.4018136E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9444799 magnetization 

  free energy =  -0.180962679424E+04  energy without entropy=  -0.180962679424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8040: real time      0.8098
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.62679424 eV

  energy  without entropy=    -1809.62679424  energy(sigma->0) =    -1809.62679424
 
 d Force = 0.4196583E-02[-0.530E-01, 0.614E-01]  d Energy = 0.4397139E-02-0.201E-03
 d Force = 0.6093144E+00[ 0.375E+00, 0.844E+00]  d Ewald  = 0.6092341E+00 0.804E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.1022


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.724674    1.110244
  FORCE total and by dimension   19.229987    3.637603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.626794  see above
  kinetic energy EKIN   =        11.406410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220384 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2550: real time      0.2928
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135941.95 KBytes
  max/ min on nodes  :       7034.45       4317.43

    ORTHCH:  cpu time      0.2865: real time      0.2888
     LOOP+:  cpu time     11.6670: real time     11.8109


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time      3.5972: real time      3.6276
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.7605: real time      3.7924

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1307222E-03  (-0.2527923E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9444661 magnetization 

  free energy =  -0.180962690368E+04  energy without entropy=  -0.180962690368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2925: real time      0.2947
  RMM-DIIS:  cpu time      1.5560: real time      1.5685
    ORTHCH:  cpu time      0.0691: real time      0.0697
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0809: real time      2.0974

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1444821E-02  (-0.1537123E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9445699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.6647

  free energy =  -0.180962834851E+04  energy without entropy=  -0.180962834851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.7296: real time      1.7447
    ORTHCH:  cpu time      0.0726: real time      0.0732
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2469: real time      2.2661

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3810522E-03  (-0.3771737E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9446187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685  0.6685

  free energy =  -0.180962872956E+04  energy without entropy=  -0.180962872956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0185: real time      0.0188
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.2565: real time      1.2674
    ORTHCH:  cpu time      0.0718: real time      0.0722
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6970: real time      1.7115

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2179063E-04  (-0.3976686E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9446187 magnetization 

  free energy =  -0.180962875135E+04  energy without entropy=  -0.180962875135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0738
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8021: real time      0.8076
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0600: real time      0.0602
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.62875135 eV

  energy  without entropy=    -1809.62875135  energy(sigma->0) =    -1809.62875135
 
 d Force = 0.1727260E-02[-0.551E-01, 0.586E-01]  d Energy = 0.1957111E-02-0.230E-03
 d Force = 0.6801899E+00[ 0.450E+00, 0.910E+00]  d Ewald  = 0.6801038E+00 0.861E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     3.951854    1.110270
  FORCE total and by dimension   19.230447    3.881300
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.628751  see above
  kinetic energy EKIN   =        11.408207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220545 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2596: real time      0.2922
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135943.16 KBytes
  max/ min on nodes  :       7030.77       4318.52

    ORTHCH:  cpu time      0.2862: real time      0.2883
     LOOP+:  cpu time     11.5722: real time     11.7097


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.6456: real time      3.6749
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8105: real time      3.8414

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1030123E-02  (-0.2686253E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9446639 magnetization 

  free energy =  -0.180962769943E+04  energy without entropy=  -0.180962769943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0890
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4711: real time      1.4835
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0154: real time      2.0319

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1458447E-02  (-0.1548281E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9446189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406

  free energy =  -0.180962915788E+04  energy without entropy=  -0.180962915788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2850: real time      0.2873
  RMM-DIIS:  cpu time      1.7271: real time      1.7419
    ORTHCH:  cpu time      0.0801: real time      0.0830
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1055: real time      0.1061
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.2872: real time      2.3085

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4025631E-03  (-0.4034995E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9445376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.6610  0.6610

  free energy =  -0.180962956044E+04  energy without entropy=  -0.180962956044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0707
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2953: real time      0.3014
  RMM-DIIS:  cpu time      1.1813: real time      1.1919
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6343: real time      1.6551

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2098995E-04  (-0.3939178E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9445376 magnetization 

  free energy =  -0.180962958143E+04  energy without entropy=  -0.180962958143E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8020: real time      0.8079
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.62958143 eV

  energy  without entropy=    -1809.62958143  energy(sigma->0) =    -1809.62958143
 
 d Force = 0.6138296E-03[-0.558E-01, 0.570E-01]  d Energy = 0.8300864E-03-0.216E-03
 d Force = 0.7487085E+00[ 0.524E+00, 0.974E+00]  d Ewald  = 0.7486214E+00 0.871E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.1027


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.160233    1.111464
  FORCE total and by dimension   19.251117    4.101820
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.629581  see above
  kinetic energy EKIN   =        11.408940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220641 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2551: real time      0.2883
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135940.42 KBytes
  max/ min on nodes  :       7027.84       4317.19

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.5301: real time     11.6785


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6634: real time      3.6941
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8276: real time      3.8598

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4681368E-03  (-0.2939854E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9443229 magnetization 

  free energy =  -0.180962909231E+04  energy without entropy=  -0.180962909231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.4775: real time      1.4906
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0020: real time      2.0189

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1823163E-02  (-0.1931209E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9445467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.180963091547E+04  energy without entropy=  -0.180963091547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2805: real time      0.2826
  RMM-DIIS:  cpu time      1.7364: real time      1.7516
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2496: real time      2.2688

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4811762E-03  (-0.4832937E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9446565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788  0.6788

  free energy =  -0.180963139665E+04  energy without entropy=  -0.180963139665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0684
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.2519: real time      1.2632
    ORTHCH:  cpu time      0.0696: real time      0.0702
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6916: real time      1.7072

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2643713E-04  (-0.4767834E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9446565 magnetization 

  free energy =  -0.180963142308E+04  energy without entropy=  -0.180963142308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7998: real time      0.8056
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0659: real time      0.0662
    MIXING:  cpu time      0.0187: real time      0.0188
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.63142308 eV

  energy  without entropy=    -1809.63142308  energy(sigma->0) =    -1809.63142308
 
 d Force = 0.1639178E-02[-0.540E-01, 0.573E-01]  d Energy = 0.1841650E-02-0.202E-03
 d Force = 0.8167262E+00[ 0.597E+00, 0.104E+01]  d Ewald  = 0.8166385E+00 0.877E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1016: real time      0.1057


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.341444    1.113302
  FORCE total and by dimension   19.282958    4.292013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.631423  see above
  kinetic energy EKIN   =        11.410730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220693 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2705: real time      0.2855
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135942.79 KBytes
  max/ min on nodes  :       7026.45       4318.81

    ORTHCH:  cpu time      0.2866: real time      0.2887
     LOOP+:  cpu time     11.5996: real time     11.7168


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6634: real time      3.6943
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8284: real time      3.8609

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3560725E-02  (-0.2458327E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9445986 magnetization 

  free energy =  -0.180963495737E+04  energy without entropy=  -0.180963495737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.4268: real time      0.4296
  RMM-DIIS:  cpu time      1.4843: real time      1.4979
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1469: real time      2.1650

 eigenvalue-minimisations  :  1532
 total energy-change (2. order) :-0.1675522E-02  (-0.1788636E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9445534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6204
  0.6204

  free energy =  -0.180963663289E+04  energy without entropy=  -0.180963663289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2804: real time      0.2827
  RMM-DIIS:  cpu time      1.7487: real time      1.7644
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2617: real time      2.2813

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4655539E-03  (-0.4670376E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9444922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7369
  0.7369  0.7369

  free energy =  -0.180963709845E+04  energy without entropy=  -0.180963709845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0694
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2797: real time      0.2822
  RMM-DIIS:  cpu time      1.2390: real time      1.2501
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6765: real time      1.6927

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2295850E-04  (-0.4612461E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9444922 magnetization 

  free energy =  -0.180963712141E+04  energy without entropy=  -0.180963712141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8037: real time      0.8098
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0598: real time      0.0601
    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  =     -1809.63712141 eV

  energy  without entropy=    -1809.63712141  energy(sigma->0) =    -1809.63712141
 
 d Force = 0.5507978E-02[-0.492E-01, 0.603E-01]  d Energy = 0.5698323E-02-0.190E-03
 d Force = 0.8847972E+00[ 0.670E+00, 0.110E+01]  d Ewald  = 0.8847125E+00 0.847E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     4.480117    1.115310
  FORCE total and by dimension   19.317739    4.436737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.637121  see above
  kinetic energy EKIN   =        11.416396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220725 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2550: real time      0.2718
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135933.80 KBytes
  max/ min on nodes  :       7025.37       4316.98

    ORTHCH:  cpu time      0.2868: real time      0.2892
     LOOP+:  cpu time     11.6984: real time     11.8169


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0202: real time      0.0202
     EDDAV:  cpu time      3.7469: real time      3.7844
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9103: real time      3.9493

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1066105E-01  (-0.3130940E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9442080 magnetization 

  free energy =  -0.180964775949E+04  energy without entropy=  -0.180964775949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2930: real time      0.2954
  RMM-DIIS:  cpu time      1.4600: real time      1.4729
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9861: real time      2.0034

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1499114E-02  (-0.1615693E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9443151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  0.6862

  free energy =  -0.180964925861E+04  energy without entropy=  -0.180964925861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0982: real time      0.0989
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.7249: real time      1.7404
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2742: real time      2.2940

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3976626E-03  (-0.3947031E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9444039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7250
  0.7250  0.7250

  free energy =  -0.180964965627E+04  energy without entropy=  -0.180964965627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2831: real time      0.2856
  RMM-DIIS:  cpu time      1.3608: real time      1.3755
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8020: real time      1.8205

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.1938858E-04  (-0.4235648E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9444039 magnetization 

  free energy =  -0.180964967566E+04  energy without entropy=  -0.180964967566E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0476: real time      0.0479
    FORNL :  cpu time      0.8417: real time      0.8495
    FORCOR:  cpu time      0.1566: real time      0.1574
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1809.64967566 eV

  energy  without entropy=    -1809.64967566  energy(sigma->0) =    -1809.64967566
 
 d Force = 0.1243286E-01[-0.414E-01, 0.663E-01]  d Energy = 0.1255425E-01-0.121E-03
 d Force = 0.9517024E+00[ 0.741E+00, 0.116E+01]  d Ewald  = 0.9516212E+00 0.811E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0995


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.568041    1.116921
  FORCE total and by dimension   19.345644    4.528836
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.649676  see above
  kinetic energy EKIN   =        11.428972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220703 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2571: real time      0.2935
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135939.81 KBytes
  max/ min on nodes  :       7024.31       4317.33

    ORTHCH:  cpu time      0.2877: real time      0.2900
     LOOP+:  cpu time     11.8314: real time     11.9877


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.6782: real time      3.7088
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8405: real time      3.8727

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2080965E-01  (-0.1928820E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9438078 magnetization 

  free energy =  -0.180967046592E+04  energy without entropy=  -0.180967046592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2929: real time      0.2951
  RMM-DIIS:  cpu time      1.4955: real time      1.5084
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0849: real time      0.0855
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0320: real time      2.0489

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1213618E-02  (-0.1279521E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9438614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  0.6302

  free energy =  -0.180967167954E+04  energy without entropy=  -0.180967167954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      1.7280: real time      1.7436
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2434: real time      2.2630

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3248628E-03  (-0.3274341E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9438445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409  0.6409

  free energy =  -0.180967200440E+04  energy without entropy=  -0.180967200440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0673
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.1478: real time      1.1586
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5862: real time      1.6016

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1880738E-04  (-0.3295751E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9438445 magnetization 

  free energy =  -0.180967202321E+04  energy without entropy=  -0.180967202321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8743: real time      0.8805
    FORCOR:  cpu time      0.1257: real time      0.1263
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.67202321 eV

  energy  without entropy=    -1809.67202321  energy(sigma->0) =    -1809.67202321
 
 d Force = 0.2222790E-01[-0.308E-01, 0.753E-01]  d Energy = 0.2234755E-01-0.120E-03
 d Force = 0.1014782E+01[ 0.808E+00, 0.122E+01]  d Ewald  = 0.1014721E+01 0.611E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.1151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.599837    1.117584
  FORCE total and by dimension   19.357129    4.563304
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.672023  see above
  kinetic energy EKIN   =        11.451305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220718 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2565: real time      0.2931
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135938.58 KBytes
  max/ min on nodes  :       7024.06       4316.34

    ORTHCH:  cpu time      0.2864: real time      0.2887
     LOOP+:  cpu time     11.5608: real time     11.7193


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7490: real time      3.7854
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9124: real time      3.9503

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3229723E-01  (-0.1719477E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9430794 magnetization 

  free energy =  -0.180970430163E+04  energy without entropy=  -0.180970430163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0713
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2921: real time      0.2944
  RMM-DIIS:  cpu time      1.5018: real time      1.5148
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0284: real time      2.0498

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) :-0.1577709E-02  (-0.1668450E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9432945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.180970587934E+04  energy without entropy=  -0.180970587934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1009
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7428: real time      1.7579
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2916: real time      2.3108

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4253372E-03  (-0.4312275E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9434044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600  0.6600

  free energy =  -0.180970630467E+04  energy without entropy=  -0.180970630467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.2230: real time      1.2336
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6647: real time      1.6787

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.2422988E-04  (-0.4086575E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9434044 magnetization 

  free energy =  -0.180970632890E+04  energy without entropy=  -0.180970632890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7988: real time      0.8046
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.70632890 eV

  energy  without entropy=    -1809.70632890  energy(sigma->0) =    -1809.70632890
 
 d Force = 0.3418842E-01[-0.184E-01, 0.867E-01]  d Energy = 0.3430570E-01-0.117E-03
 d Force = 0.1069965E+01[ 0.865E+00, 0.127E+01]  d Ewald  = 0.1069915E+01 0.500E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.1105


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.568554    1.116842
  FORCE total and by dimension   19.344264    4.534037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.706329  see above
  kinetic energy EKIN   =        11.485543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220786 eV

  maximum distance moved by ions :      0.85E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.516
 mean temperature <T/S>/<1/S>  :   295.516

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2663: real time      0.3045
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135942.91 KBytes
  max/ min on nodes  :       7022.59       4314.91

    ORTHCH:  cpu time      0.2844: real time      0.2865
     LOOP+:  cpu time     11.6884: real time     11.8494


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6909: real time      3.7211
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8554: real time      3.8871

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4559668E-01  (-0.2433783E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9425675 magnetization 

  free energy =  -0.180975190135E+04  energy without entropy=  -0.180975190135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2924: real time      0.2948
  RMM-DIIS:  cpu time      1.4666: real time      1.4791
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9931: real time      2.0097

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1377443E-02  (-0.1467497E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9424056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6505
  0.6505

  free energy =  -0.180975327879E+04  energy without entropy=  -0.180975327879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.7401: real time      1.7549
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2578: real time      2.2766

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3689567E-03  (-0.3698862E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9423122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823  0.6823

  free energy =  -0.180975364775E+04  energy without entropy=  -0.180975364775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2854: real time      0.2877
  RMM-DIIS:  cpu time      1.1804: real time      1.1910
    ORTHCH:  cpu time      0.1194: real time      0.1201
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6733: real time      1.6876

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1929701E-04  (-0.3853176E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9423122 magnetization 

  free energy =  -0.180975366705E+04  energy without entropy=  -0.180975366705E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0760: real time      0.0765
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8002: real time      0.8063
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0018: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.75366705 eV

  energy  without entropy=    -1809.75366705  energy(sigma->0) =    -1809.75366705
 
 d Force = 0.4722070E-01[-0.513E-02, 0.996E-01]  d Energy = 0.4733814E-01-0.117E-03
 d Force = 0.1112376E+01[ 0.908E+00, 0.132E+01]  d Ewald  = 0.1112337E+01 0.384E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.476986    1.114558
  FORCE total and by dimension   19.304711    4.443360
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.753667  see above
  kinetic energy EKIN   =        11.532747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.220920 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2600: real time      0.2729
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135946.70 KBytes
  max/ min on nodes  :       7021.27       4316.58

    ORTHCH:  cpu time      0.2845: real time      0.2868
     LOOP+:  cpu time     11.5781: real time     11.6887


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8071: real time      3.8390
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9694: real time      4.0028

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5895540E-01  (-0.2163896E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9406861 magnetization 

  free energy =  -0.180981260315E+04  energy without entropy=  -0.180981260315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.5478: real time      1.5831
    ORTHCH:  cpu time      0.0720: real time      0.0725
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0744: real time      2.1138

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1228381E-02  (-0.1332620E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9409374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  0.6575

  free energy =  -0.180981383153E+04  energy without entropy=  -0.180981383153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2855: real time      0.2879
  RMM-DIIS:  cpu time      1.8639: real time      1.8856
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3836: real time      2.4094

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3423189E-03  (-0.3445595E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9411695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942  0.6942

  free energy =  -0.180981417385E+04  energy without entropy=  -0.180981417385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.1726: real time      1.1832
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6110: real time      1.6252

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.1369404E-04  (-0.3433637E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9411695 magnetization 

  free energy =  -0.180981418754E+04  energy without entropy=  -0.180981418754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0751
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      0.8012: real time      0.8071
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.81418754 eV

  energy  without entropy=    -1809.81418754  energy(sigma->0) =    -1809.81418754
 
 d Force = 0.6040163E-01[ 0.812E-02, 0.113E+00]  d Energy = 0.6052049E-01-0.119E-03
 d Force = 0.1136507E+01[ 0.930E+00, 0.134E+01]  d Ewald  = 0.1136482E+01 0.252E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.327191    1.110645
  FORCE total and by dimension   19.236927    4.294597
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.814188  see above
  kinetic energy EKIN   =        11.593062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.221126 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2637: real time      0.2769
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135951.21 KBytes
  max/ min on nodes  :       7017.31       4317.29

    ORTHCH:  cpu time      0.2855: real time      0.2877
     LOOP+:  cpu time     11.8429: real time     11.9848


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6964: real time      3.7276
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8596: real time      3.8924

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7065170E-01  (-0.2136665E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9391142 magnetization 

  free energy =  -0.180988482555E+04  energy without entropy=  -0.180988482555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0806
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2902: real time      0.2925
  RMM-DIIS:  cpu time      1.4812: real time      1.4938
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0191: real time      2.0358

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.1515191E-02  (-0.1644132E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9394407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468

  free energy =  -0.180988634074E+04  energy without entropy=  -0.180988634074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.7363: real time      1.7514
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2535: real time      2.2728

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4312443E-03  (-0.4369414E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9394967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7394
  0.7394  0.7394

  free energy =  -0.180988677198E+04  energy without entropy=  -0.180988677198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0978
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.2451: real time      1.2560
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7152: real time      1.7298

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1704130E-04  (-0.4196025E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9394967 magnetization 

  free energy =  -0.180988678902E+04  energy without entropy=  -0.180988678902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8029: real time      0.8089
    FORCOR:  cpu time      0.1246: real time      0.1253
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0019: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.88678902 eV

  energy  without entropy=    -1809.88678902  energy(sigma->0) =    -1809.88678902
 
 d Force = 0.7247052E-01[ 0.197E-01, 0.125E+00]  d Energy = 0.7260148E-01-0.131E-03
 d Force = 0.1137185E+01[ 0.928E+00, 0.135E+01]  d Ewald  = 0.1137173E+01 0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.1017


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.123793    1.105227
  FORCE total and by dimension   19.143092    4.091891
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.886789  see above
  kinetic energy EKIN   =        11.665382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.221407 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3102: real time      0.3495
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135954.95 KBytes
  max/ min on nodes  :       7016.46       4317.09

    ORTHCH:  cpu time      0.3166: real time      0.3191
     LOOP+:  cpu time     11.7220: real time     11.8692


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0846
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.6072: real time      3.6381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0751
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.7876: real time      3.8199

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.8039998E-01  (-0.2677181E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9369195 magnetization 

  free energy =  -0.180996717196E+04  energy without entropy=  -0.180996717196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.4816: real time      1.4944
    ORTHCH:  cpu time      0.0700: real time      0.0706
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0063: real time      2.0232

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1608164E-02  (-0.1726430E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9375709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870

  free energy =  -0.180996878013E+04  energy without entropy=  -0.180996878013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.8070: real time      1.8223
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3229: real time      2.3422

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4467617E-03  (-0.4452688E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9378038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  0.7270  0.7270

  free energy =  -0.180996922689E+04  energy without entropy=  -0.180996922689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2831: real time      0.2857
  RMM-DIIS:  cpu time      1.2091: real time      1.2200
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6476: real time      1.6624

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2430666E-04  (-0.4335517E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9378038 magnetization 

  free energy =  -0.180996925120E+04  energy without entropy=  -0.180996925120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7988: real time      0.8047
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1809.96925120 eV

  energy  without entropy=    -1809.96925120  energy(sigma->0) =    -1809.96925120
 
 d Force = 0.8235173E-01[ 0.291E-01, 0.136E+00]  d Energy = 0.8246218E-01-0.110E-03
 d Force = 0.1110015E+01[ 0.896E+00, 0.132E+01]  d Ewald  = 0.1110010E+01 0.450E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.1008


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.869502    1.098509
  FORCE total and by dimension   19.026738    3.838507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.969251  see above
  kinetic energy EKIN   =        11.747531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.221720 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3330: real time      0.3667
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135945.51 KBytes
  max/ min on nodes  :       7013.52       4317.70

    ORTHCH:  cpu time      0.3072: real time      0.3096
     LOOP+:  cpu time     11.6415: real time     11.7817


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7090: real time      3.7402
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8751: real time      3.9077

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8777305E-01  (-0.2217670E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9353124 magnetization 

  free energy =  -0.181005699994E+04  energy without entropy=  -0.181005699994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3358: real time      0.3412
  RMM-DIIS:  cpu time      1.4654: real time      1.4779
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0347: real time      2.0544

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1337464E-02  (-0.1429846E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9355895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572

  free energy =  -0.181005833741E+04  energy without entropy=  -0.181005833741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0718
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2840: real time      0.2862
  RMM-DIIS:  cpu time      1.7349: real time      1.7503
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2541: real time      2.2782

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3912913E-03  (-0.3924381E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9356239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6783
  0.6783  0.6783

  free energy =  -0.181005872870E+04  energy without entropy=  -0.181005872870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0998: real time      0.1006
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.1636: real time      1.1737
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6374: real time      1.6511

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1897702E-04  (-0.3711567E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9356239 magnetization 

  free energy =  -0.181005874767E+04  energy without entropy=  -0.181005874767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0820: real time      0.0845
    FORLOC:  cpu time      0.0689: real time      0.0692
    FORNL :  cpu time      0.8117: real time      0.8211
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0617: real time      0.0619
    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  =     -1810.05874767 eV

  energy  without entropy=    -1810.05874767  energy(sigma->0) =    -1810.05874767
 
 d Force = 0.8934407E-01[ 0.353E-01, 0.143E+00]  d Energy = 0.8949648E-01-0.152E-03
 d Force = 0.1051914E+01[ 0.831E+00, 0.127E+01]  d Ewald  = 0.1051919E+01-0.507E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.1067


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.582638    1.090949
  FORCE total and by dimension   18.895799    3.552330
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.058748  see above
  kinetic energy EKIN   =        11.836634
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.222113 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2549: real time      0.2934
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135945.42 KBytes
  max/ min on nodes  :       7016.16       4314.53

    ORTHCH:  cpu time      0.2842: real time      0.2864
     LOOP+:  cpu time     11.6231: real time     11.7860


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6672: real time      3.6984
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0735: real time      0.0739
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8291: real time      3.8618

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9142604E-01  (-0.2118075E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9327041 magnetization 

  free energy =  -0.181015015474E+04  energy without entropy=  -0.181015015474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2923: real time      0.2947
  RMM-DIIS:  cpu time      1.5726: real time      1.5856
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0993: real time      2.1164

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1258936E-02  (-0.1352662E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9332237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777

  free energy =  -0.181015141368E+04  energy without entropy=  -0.181015141368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2839: real time      0.2862
  RMM-DIIS:  cpu time      1.7224: real time      1.7373
    ORTHCH:  cpu time      0.0698: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2390: real time      2.2580

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3565268E-03  (-0.3564811E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9334797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063  0.7063

  free energy =  -0.181015177020E+04  energy without entropy=  -0.181015177020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.1612: real time      1.1716
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6007: real time      1.6147

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.1936301E-04  (-0.3683400E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9334797 magnetization 

  free energy =  -0.181015178957E+04  energy without entropy=  -0.181015178957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8390: real time      0.8452
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.15178957 eV

  energy  without entropy=    -1810.15178957  energy(sigma->0) =    -1810.15178957
 
 d Force = 0.9285154E-01[ 0.380E-01, 0.148E+00]  d Energy = 0.9304189E-01-0.190E-03
 d Force = 0.9613996E+00[ 0.734E+00, 0.119E+01]  d Ewald  = 0.9614075E+00-0.794E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.1027


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.271935    1.082984
  FORCE total and by dimension   18.757825    3.242507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.151790  see above
  kinetic energy EKIN   =        11.929226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.222563 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2561: real time      0.2901
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135952.00 KBytes
  max/ min on nodes  :       7018.91       4312.37

    ORTHCH:  cpu time      0.2835: real time      0.2857
     LOOP+:  cpu time     11.5881: real time     11.7283


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6774: real time      3.7073
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8415: real time      3.8728

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9116933E-01  (-0.1863343E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9304949 magnetization 

  free energy =  -0.181024293954E+04  energy without entropy=  -0.181024293954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.4741: real time      1.4869
    ORTHCH:  cpu time      0.0849: real time      0.0855
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1129: real time      0.1135
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0519: real time      2.0689

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1238923E-02  (-0.1338106E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9308261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6541
  0.6541

  free energy =  -0.181024417846E+04  energy without entropy=  -0.181024417846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0881
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.3253: real time      0.3276
  RMM-DIIS:  cpu time      2.4030: real time      2.4210
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9824: real time      3.0046

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3617101E-03  (-0.3656310E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9308668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  0.7002  0.7002

  free energy =  -0.181024454017E+04  energy without entropy=  -0.181024454017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0651
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2805: real time      0.2963
  RMM-DIIS:  cpu time      1.1553: real time      1.1654
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5905: real time      1.6178

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.1558774E-04  (-0.3544000E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9308668 magnetization 

  free energy =  -0.181024455576E+04  energy without entropy=  -0.181024455576E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.9036: real time      0.9109
    FORCOR:  cpu time      0.1231: real time      0.1236
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.24455576 eV

  energy  without entropy=    -1810.24455576  energy(sigma->0) =    -1810.24455576
 
 d Force = 0.9257213E-01[ 0.368E-01, 0.148E+00]  d Energy = 0.9276619E-01-0.194E-03
 d Force = 0.8391564E+00[ 0.604E+00, 0.107E+01]  d Ewald  = 0.8391651E+00-0.872E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.1103


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.940535    1.074853
  FORCE total and by dimension   18.617006    2.911438
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.244556  see above
  kinetic energy EKIN   =        12.021535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.223020 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2543: real time      0.2922
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135950.64 KBytes
  max/ min on nodes  :       7017.46       4310.40

    ORTHCH:  cpu time      0.2892: real time      0.2915
     LOOP+:  cpu time     12.3537: real time     12.5265


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0694
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6375: real time      3.6694
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8042: real time      3.8376

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8647801E-01  (-0.2848903E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9275798 magnetization 

  free energy =  -0.181033101818E+04  energy without entropy=  -0.181033101818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0298: real time      0.0301
    EDDIAG:  cpu time      0.3324: real time      0.3366
  RMM-DIIS:  cpu time      1.4848: real time      1.4974
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0627: real time      2.0816

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1593462E-02  (-0.1687605E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9281432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.6477

  free energy =  -0.181033261164E+04  energy without entropy=  -0.181033261164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2796: real time      0.2819
  RMM-DIIS:  cpu time      1.7355: real time      1.7518
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2490: real time      2.2693

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4367246E-03  (-0.4364805E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9283243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044  0.7044

  free energy =  -0.181033304837E+04  energy without entropy=  -0.181033304837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.2138: real time      1.2249
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6521: real time      1.6667

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2525080E-04  (-0.4324861E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9283243 magnetization 

  free energy =  -0.181033307362E+04  energy without entropy=  -0.181033307362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8673: real time      0.8732
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.33307362 eV

  energy  without entropy=    -1810.33307362  energy(sigma->0) =    -1810.33307362
 
 d Force = 0.8831998E-01[ 0.316E-01, 0.145E+00]  d Energy = 0.8851786E-01-0.198E-03
 d Force = 0.6877339E+00[ 0.446E+00, 0.930E+00]  d Ewald  = 0.6877359E+00-0.194E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.1007


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.612780    1.067152
  FORCE total and by dimension   18.483623    2.583303
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.333074  see above
  kinetic energy EKIN   =        12.109609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.223464 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2567: real time      0.2899
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135947.97 KBytes
  max/ min on nodes  :       7017.52       4309.67

    ORTHCH:  cpu time      0.3259: real time      0.3282
     LOOP+:  cpu time     11.6800: real time     11.8243


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7707: real time      3.8021
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9369: real time      3.9697

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7870074E-01  (-0.2409101E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9251296 magnetization 

  free energy =  -0.181041174910E+04  energy without entropy=  -0.181041174910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0888
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2899: real time      0.2921
  RMM-DIIS:  cpu time      1.4814: real time      1.4943
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0264: real time      2.0435

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1449559E-02  (-0.1542724E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9255259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.6333

  free energy =  -0.181041319866E+04  energy without entropy=  -0.181041319866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2803: real time      0.2826
  RMM-DIIS:  cpu time      1.8331: real time      1.8485
    ORTHCH:  cpu time      0.0711: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3473: real time      2.3669

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4203205E-03  (-0.4206206E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9256171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  0.6743  0.6743

  free energy =  -0.181041361898E+04  energy without entropy=  -0.181041361898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2788: real time      0.2810
  RMM-DIIS:  cpu time      1.1870: real time      1.1973
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6225: real time      1.6365

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2308585E-04  (-0.4040239E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9256171 magnetization 

  free energy =  -0.181041364207E+04  energy without entropy=  -0.181041364207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8026: real time      0.8086
    FORCOR:  cpu time      0.1250: real time      0.1257
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.41364207 eV

  energy  without entropy=    -1810.41364207  energy(sigma->0) =    -1810.41364207
 
 d Force = 0.8039943E-01[ 0.230E-01, 0.138E+00]  d Energy = 0.8056845E-01-0.169E-03
 d Force = 0.5118446E+00[ 0.264E+00, 0.760E+00]  d Ewald  = 0.5118525E+00-0.792E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0994


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.296754    1.060314
  FORCE total and by dimension   18.365171    2.262325
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.413642  see above
  kinetic energy EKIN   =        12.189795
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.223847 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2843: real time      0.3201
    FEWALD:  cpu time      0.0197: real time      0.0198

 real space projection operators:
  total allocation   :     135942.48 KBytes
  max/ min on nodes  :       7014.50       4311.59

    ORTHCH:  cpu time      0.3913: real time      0.3938
     LOOP+:  cpu time     11.8613: real time     12.0029


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.1003
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8378: real time      3.8696
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0331: real time      4.0665

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6765859E-01  (-0.3131483E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9226810 magnetization 

  free energy =  -0.181048127757E+04  energy without entropy=  -0.181048127757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3552: real time      0.3577
  RMM-DIIS:  cpu time      1.5103: real time      1.5242
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0999: real time      2.1183

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1524408E-02  (-0.1626258E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9230506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346

  free energy =  -0.181048280198E+04  energy without entropy=  -0.181048280198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0707
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2801: real time      0.2823
  RMM-DIIS:  cpu time      1.7336: real time      1.7486
    ORTHCH:  cpu time      0.0722: real time      0.0727
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2492: real time      2.2721

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4051087E-03  (-0.4045046E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9232082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  0.7152  0.7152

  free energy =  -0.181048320709E+04  energy without entropy=  -0.181048320709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0896
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2800: real time      0.2822
  RMM-DIIS:  cpu time      1.2278: real time      1.2388
    ORTHCH:  cpu time      0.1090: real time      0.1096
       DOS:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7265: real time      1.7413

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2375608E-04  (-0.4434058E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9232082 magnetization 

  free energy =  -0.181048323084E+04  energy without entropy=  -0.181048323084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0826: real time      0.0836
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8139: real time      0.8197
    FORCOR:  cpu time      0.1230: real time      0.1237
    FORHAR:  cpu time      0.0616: real time      0.0618
    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  =     -1810.48323084 eV

  energy  without entropy=    -1810.48323084  energy(sigma->0) =    -1810.48323084
 
 d Force = 0.6941313E-01[ 0.114E-01, 0.127E+00]  d Energy = 0.6958877E-01-0.176E-03
 d Force = 0.3178513E+00[ 0.642E-01, 0.571E+00]  d Ewald  = 0.3178651E+00-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.401068    1.054537
  FORCE total and by dimension   18.265111    2.363379
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.483231  see above
  kinetic energy EKIN   =        12.259039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.224192 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   307.601
 mean temperature <T/S>/<1/S>  :   307.601

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2655: real time      0.2843
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135928.17 KBytes
  max/ min on nodes  :       7015.89       4308.15

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.9251: real time     12.0485


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0674
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time      3.6334: real time      3.6626
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.7993: real time      3.8300

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5437047E-01  (-0.1830970E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9203029 magnetization 

  free energy =  -0.181053757755E+04  energy without entropy=  -0.181053757755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2879: real time      0.2904
  RMM-DIIS:  cpu time      1.5142: real time      1.5268
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0364: real time      2.0532

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1345022E-02  (-0.1436157E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9205905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.181053892258E+04  energy without entropy=  -0.181053892258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2803: real time      0.2827
  RMM-DIIS:  cpu time      1.7410: real time      1.7565
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2539: real time      2.2734

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4000969E-03  (-0.4001543E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9206550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030  0.7030

  free energy =  -0.181053932267E+04  energy without entropy=  -0.181053932267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2807: real time      0.2829
  RMM-DIIS:  cpu time      1.1930: real time      1.2034
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6448

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.2278232E-04  (-0.3896034E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9206550 magnetization 

  free energy =  -0.181053934546E+04  energy without entropy=  -0.181053934546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8413: real time      0.8476
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.53934546 eV

  energy  without entropy=    -1810.53934546  energy(sigma->0) =    -1810.53934546
 
 d Force = 0.5591721E-01[-0.268E-02, 0.115E+00]  d Energy = 0.5611461E-01-0.197E-03
 d Force = 0.1137383E+00[-0.144E+00, 0.371E+00]  d Ewald  = 0.1137535E+00-0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.1005


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.487201    1.049852
  FORCE total and by dimension   18.183973    2.445375
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.539345  see above
  kinetic energy EKIN   =        12.314837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.224509 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2570: real time      0.2901
    FEWALD:  cpu time      0.0114: real time      0.0114

 real space projection operators:
  total allocation   :     135924.54 KBytes
  max/ min on nodes  :       7016.38       4305.77

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.5468: real time     11.6843


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6937: real time      3.7244
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8576: real time      3.8897

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3889443E-01  (-0.2937104E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9180623 magnetization 

  free energy =  -0.181057821710E+04  energy without entropy=  -0.181057821710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2888: real time      0.2911
  RMM-DIIS:  cpu time      1.4804: real time      1.4932
    ORTHCH:  cpu time      0.1444: real time      0.1451
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0918: real time      0.0923
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0985: real time      2.1156

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1625532E-02  (-0.1718102E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9182740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713

  free energy =  -0.181057984263E+04  energy without entropy=  -0.181057984263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.3039: real time      0.3062
  RMM-DIIS:  cpu time      1.7338: real time      1.7486
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2716: real time      2.2905

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4343955E-03  (-0.4335799E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9183184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7113
  0.7113  0.7113

  free energy =  -0.181058027703E+04  energy without entropy=  -0.181058027703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.2249: real time      1.2359
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6637: real time      1.6784

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2708629E-04  (-0.4513006E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9183184 magnetization 

  free energy =  -0.181058030411E+04  energy without entropy=  -0.181058030411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8086: real time      0.8213
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.58030411 eV

  energy  without entropy=    -1810.58030411  energy(sigma->0) =    -1810.58030411
 
 d Force = 0.4073667E-01[-0.180E-01, 0.995E-01]  d Energy = 0.4095866E-01-0.222E-03
 d Force =-0.9153006E-01[-0.351E+00, 0.168E+00]  d Ewald  =-0.9150939E-01-0.207E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: 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     2.555806    1.046536
  FORCE total and by dimension   18.126540    2.508519
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.580304  see above
  kinetic energy EKIN   =        12.355514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.224790 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2557: real time      0.2898
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135919.16 KBytes
  max/ min on nodes  :       7018.19       4303.89

    ORTHCH:  cpu time      0.2828: real time      0.2850
     LOOP+:  cpu time     11.6781: real time     11.8315


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7255: real time      3.7559
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8896: real time      3.9215

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2344068E-01  (-0.2077357E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9162577 magnetization 

  free energy =  -0.181060371770E+04  energy without entropy=  -0.181060371770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0694
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2918: real time      0.2940
  RMM-DIIS:  cpu time      1.5160: real time      1.5291
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0438: real time      2.0619

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1308492E-02  (-0.1373675E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9162575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  0.6830

  free energy =  -0.181060502619E+04  energy without entropy=  -0.181060502619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2797: real time      0.2819
  RMM-DIIS:  cpu time      1.7426: real time      1.7578
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2549: real time      2.2740

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3540703E-03  (-0.3524014E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9161859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644  0.6644

  free energy =  -0.181060538026E+04  energy without entropy=  -0.181060538026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0663
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2802: real time      0.2826
  RMM-DIIS:  cpu time      1.1900: real time      1.2001
    ORTHCH:  cpu time      0.0722: real time      0.0726
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6279: real time      1.6416

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2571704E-04  (-0.3675170E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9161859 magnetization 

  free energy =  -0.181060540598E+04  energy without entropy=  -0.181060540598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0773: real time      0.0778
    FORLOC:  cpu time      0.0513: real time      0.0514
    FORNL :  cpu time      0.9236: real time      0.9299
    FORCOR:  cpu time      0.1451: real time      0.1457
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.60540598 eV

  energy  without entropy=    -1810.60540598  energy(sigma->0) =    -1810.60540598
 
 d Force = 0.2486272E-01[-0.339E-01, 0.837E-01]  d Energy = 0.2510187E-01-0.239E-03
 d Force =-0.2884008E+00[-0.548E+00,-0.285E-01]  d Ewald  =-0.2883804E+00-0.204E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1178: real time      0.1297


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.605353    1.044597
  FORCE total and by dimension   18.092946    2.551357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.605406  see above
  kinetic energy EKIN   =        12.380376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225030 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2595: real time      0.2955
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135921.36 KBytes
  max/ min on nodes  :       7021.30       4305.16

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.7781: real time     11.9231


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.9640: real time      3.9965
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      4.1297: real time      4.1637

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7671641E-02  (-0.1733068E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9143889 magnetization 

  free energy =  -0.181061305191E+04  energy without entropy=  -0.181061305191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0909
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2906: real time      0.2929
  RMM-DIIS:  cpu time      1.4776: real time      1.4904
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0258: real time      2.0426

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1333166E-02  (-0.1401696E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9144961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.181061438507E+04  energy without entropy=  -0.181061438507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.7930: real time      1.8083
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3114: real time      2.3306

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3742623E-03  (-0.3788626E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9144654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5879
  0.5879  0.5879

  free energy =  -0.181061475933E+04  energy without entropy=  -0.181061475933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2823: real time      0.2845
  RMM-DIIS:  cpu time      1.1605: real time      1.1708
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5990: real time      1.6128

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.2162065E-04  (-0.3513585E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9144654 magnetization 

  free energy =  -0.181061478095E+04  energy without entropy=  -0.181061478095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7987: real time      0.8045
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0611: real time      0.0613
    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  =     -1810.61478095 eV

  energy  without entropy=    -1810.61478095  energy(sigma->0) =    -1810.61478095
 
 d Force = 0.9143407E-02[-0.495E-01, 0.678E-01]  d Energy = 0.9374973E-02-0.232E-03
 d Force =-0.4673161E+00[-0.726E+00,-0.209E+00]  d Ewald  =-0.4672917E+00-0.244E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0907: 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     2.636670    1.043920
  FORCE total and by dimension   18.081220    2.574493
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.614781  see above
  kinetic energy EKIN   =        12.389577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225204 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2547: real time      0.2879
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135918.39 KBytes
  max/ min on nodes  :       7020.81       4303.46

    ORTHCH:  cpu time      0.3048: real time      0.3070
     LOOP+:  cpu time     11.8635: real time     12.0029


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0987: real time      0.0997
    SETDIJ:  cpu time      0.0300: real time      0.0301
     EDDAV:  cpu time      3.6944: real time      3.7237
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9025: real time      3.9332

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7093370E-02  (-0.2786004E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9130388 magnetization 

  free energy =  -0.181060766596E+04  energy without entropy=  -0.181060766596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.5441: real time      1.5583
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0677: real time      2.0860

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1458346E-02  (-0.1537853E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9129637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060

  free energy =  -0.181060912431E+04  energy without entropy=  -0.181060912431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.7338: real time      1.7490
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2477: real time      2.2667

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3759109E-03  (-0.3760686E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9127812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  0.6763  0.6763

  free energy =  -0.181060950022E+04  energy without entropy=  -0.181060950022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0705
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2798: real time      0.2822
  RMM-DIIS:  cpu time      1.2084: real time      1.2188
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6459: real time      1.6634

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2152497E-04  (-0.3995058E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9127812 magnetization 

  free energy =  -0.181060952175E+04  energy without entropy=  -0.181060952175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8407: real time      0.8514
    FORCOR:  cpu time      0.1347: real time      0.1360
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.60952175 eV

  energy  without entropy=    -1810.60952175  energy(sigma->0) =    -1810.60952175
 
 d Force =-0.5537482E-02[-0.638E-01, 0.527E-01]  d Energy =-0.5259209E-02-0.278E-03
 d Force =-0.6190192E+00[-0.874E+00,-0.364E+00]  d Ewald  =-0.6189891E+00-0.301E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.645901    1.044545
  FORCE total and by dimension   18.092054    2.574124
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.609522  see above
  kinetic energy EKIN   =        12.384152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225370 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2582: real time      0.2733
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135920.30 KBytes
  max/ min on nodes  :       7020.58       4300.13

    ORTHCH:  cpu time      0.2884: real time      0.2908
     LOOP+:  cpu time     11.7331: real time     11.8544


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.7769: real time      3.8089
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9424: real time      3.9759

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2005807E-01  (-0.1771834E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9112470 magnetization 

  free energy =  -0.181058944215E+04  energy without entropy=  -0.181058944215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2896: real time      0.2921
  RMM-DIIS:  cpu time      1.5037: real time      1.5168
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0286: real time      2.0459

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1501454E-02  (-0.1621290E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9116287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  0.6012

  free energy =  -0.181059094360E+04  energy without entropy=  -0.181059094360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2830: real time      0.2851
  RMM-DIIS:  cpu time      1.7432: real time      1.7589
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2603: real time      2.2798

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4234579E-03  (-0.4321588E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9118235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7293
  0.7293  0.7293

  free energy =  -0.181059136706E+04  energy without entropy=  -0.181059136706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.1983: real time      1.2101
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6366: real time      1.6520

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1721064E-04  (-0.4237927E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9118235 magnetization 

  free energy =  -0.181059138427E+04  energy without entropy=  -0.181059138427E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0758: real time      0.0763
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7976: real time      0.8035
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.59138427 eV

  energy  without entropy=    -1810.59138427  energy(sigma->0) =    -1810.59138427
 
 d Force =-0.1838699E-01[-0.761E-01, 0.393E-01]  d Energy =-0.1813747E-01-0.250E-03
 d Force =-0.7353099E+00[-0.985E+00,-0.486E+00]  d Ewald  =-0.7352792E+00-0.307E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     2.639101    1.046159
  FORCE total and by dimension   18.120012    2.555630
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.591384  see above
  kinetic energy EKIN   =        12.365921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225463 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2997: real time      0.3333
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135921.05 KBytes
  max/ min on nodes  :       7019.76       4298.66

    ORTHCH:  cpu time      0.2853: real time      0.2874
     LOOP+:  cpu time     11.6919: real time     11.8336


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0675
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.8730: real time      3.9035
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0355: real time      4.0676

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3065274E-01  (-0.2872366E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9115818 magnetization 

  free energy =  -0.181056071432E+04  energy without entropy=  -0.181056071432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2905: real time      0.2928
  RMM-DIIS:  cpu time      1.4703: real time      1.4830
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9955: real time      2.0122

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1582303E-02  (-0.1695182E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9111818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465

  free energy =  -0.181056229662E+04  energy without entropy=  -0.181056229662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3924: real time      0.3949
  RMM-DIIS:  cpu time      1.7631: real time      1.7787
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3909: real time      2.4107

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4405962E-03  (-0.4405389E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9108403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174  0.7174

  free energy =  -0.181056273722E+04  energy without entropy=  -0.181056273722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2800: real time      0.2822
  RMM-DIIS:  cpu time      1.2327: real time      1.2438
    ORTHCH:  cpu time      0.0730: real time      0.0734
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6722: real time      1.6867

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2171038E-04  (-0.4587306E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9108403 magnetization 

  free energy =  -0.181056275893E+04  energy without entropy=  -0.181056275893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8002: real time      0.8062
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.56275893 eV

  energy  without entropy=    -1810.56275893  energy(sigma->0) =    -1810.56275893
 
 d Force =-0.2884734E-01[-0.859E-01, 0.282E-01]  d Energy =-0.2862534E-01-0.222E-03
 d Force =-0.8096684E+00[-0.105E+01,-0.566E+00]  d Ewald  =-0.8096274E+00-0.410E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1329: real time      0.1495


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.613977    1.048510
  FORCE total and by dimension   18.160730    2.517046
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.562759  see above
  kinetic energy EKIN   =        12.337261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225498 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2554: real time      0.2895
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135915.64 KBytes
  max/ min on nodes  :       7021.08       4299.04

    ORTHCH:  cpu time      0.2882: real time      0.2906
     LOOP+:  cpu time     11.9191: real time     12.0672


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.6055: real time      3.6354
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0749: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.7694: real time      3.8007

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3797837E-01  (-0.2487541E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9103729 magnetization 

  free energy =  -0.181052475885E+04  energy without entropy=  -0.181052475885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0662
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2906: real time      0.2930
  RMM-DIIS:  cpu time      1.5155: real time      1.5313
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0381: real time      2.0581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1360579E-02  (-0.1459216E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9103806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514

  free energy =  -0.181052611943E+04  energy without entropy=  -0.181052611943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.7277: real time      1.7428
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2449: real time      2.2651

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3696674E-03  (-0.3706034E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9104360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140  0.7140

  free energy =  -0.181052648909E+04  energy without entropy=  -0.181052648909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.2134: real time      1.2241
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6542: real time      1.6685

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2091982E-04  (-0.4073510E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9104360 magnetization 

  free energy =  -0.181052651001E+04  energy without entropy=  -0.181052651001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7999: real time      0.8057
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.52651001 eV

  energy  without entropy=    -1810.52651001  energy(sigma->0) =    -1810.52651001
 
 d Force =-0.3642490E-01[-0.927E-01, 0.199E-01]  d Energy =-0.3624892E-01-0.176E-03
 d Force =-0.8373179E+00[-0.107E+01,-0.601E+00]  d Ewald  =-0.8372801E+00-0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.574138    1.051451
  FORCE total and by dimension   18.211672    2.461971
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.526510  see above
  kinetic energy EKIN   =        12.301046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225464 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.3310: real time      0.3446
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135916.38 KBytes
  max/ min on nodes  :       7022.66       4296.68

    ORTHCH:  cpu time      0.2867: real time      0.2888
     LOOP+:  cpu time     11.5645: real time     11.6789


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0696
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.7925: real time      3.8386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0762: real time      0.0766
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9584: real time      4.0060

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4253664E-01  (-0.1982072E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9107011 magnetization 

  free energy =  -0.181048395245E+04  energy without entropy=  -0.181048395245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2894: real time      0.2919
  RMM-DIIS:  cpu time      1.4775: real time      1.4899
    ORTHCH:  cpu time      0.0695: real time      0.0699
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9997: real time      2.0162

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.1494386E-02  (-0.1596159E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9102308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7026
  0.7026

  free energy =  -0.181048544684E+04  energy without entropy=  -0.181048544684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1187: real time      0.1196
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.7598: real time      1.7750
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3283: real time      2.3477

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4193458E-03  (-0.4199591E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9100173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  0.6882  0.6882

  free energy =  -0.181048586618E+04  energy without entropy=  -0.181048586618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0695
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.1992: real time      1.2099
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6414: real time      1.6559

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2617910E-04  (-0.4105819E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9100173 magnetization 

  free energy =  -0.181048589236E+04  energy without entropy=  -0.181048589236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0476
    FORNL :  cpu time      0.8029: real time      0.8087
    FORCOR:  cpu time      0.1246: real time      0.1253
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.48589236 eV

  energy  without entropy=    -1810.48589236  energy(sigma->0) =    -1810.48589236
 
 d Force =-0.4083892E-01[-0.964E-01, 0.148E-01]  d Energy =-0.4061765E-01-0.221E-03
 d Force =-0.8157954E+00[-0.104E+01,-0.587E+00]  d Ewald  =-0.8157524E+00-0.430E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.1048


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.558346    1.054616
  FORCE total and by dimension   18.266492    2.391950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.485892  see above
  kinetic energy EKIN   =        12.260424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225468 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2535: real time      0.2864
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135926.28 KBytes
  max/ min on nodes  :       7024.21       4297.29

    ORTHCH:  cpu time      0.2850: real time      0.2874
     LOOP+:  cpu time     11.7089: real time     11.8679


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8039: real time      3.8357
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9680: real time      4.0014

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4365036E-01  (-0.2565405E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9105910 magnetization 

  free energy =  -0.181044221583E+04  energy without entropy=  -0.181044221583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2914: real time      0.2939
  RMM-DIIS:  cpu time      1.5231: real time      1.5453
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0499: real time      2.0763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1466662E-02  (-0.1534792E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9103718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.181044368249E+04  energy without entropy=  -0.181044368249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2816: real time      0.2839
  RMM-DIIS:  cpu time      1.7277: real time      1.7422
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2432: real time      2.2618

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3838066E-03  (-0.3823605E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9102621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305  0.6305

  free energy =  -0.181044406629E+04  energy without entropy=  -0.181044406629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2828: real time      0.2853
  RMM-DIIS:  cpu time      1.2145: real time      1.2252
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6545: real time      1.6689

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.2768813E-04  (-0.4061443E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9102621 magnetization 

  free energy =  -0.181044409398E+04  energy without entropy=  -0.181044409398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7998: real time      0.8055
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.44409398 eV

  energy  without entropy=    -1810.44409398  energy(sigma->0) =    -1810.44409398
 
 d Force =-0.4202135E-01[-0.968E-01, 0.128E-01]  d Energy =-0.4179838E-01-0.223E-03
 d Force =-0.7449569E+00[-0.966E+00,-0.524E+00]  d Ewald  =-0.7449065E+00-0.503E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     2.626155    1.057949
  FORCE total and by dimension   18.324216    2.308161
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.444094  see above
  kinetic energy EKIN   =        12.218619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225475 eV

  maximum distance moved by ions :      0.82E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   319.045
 mean temperature <T/S>/<1/S>  :   319.045

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3053: real time      0.3483
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135929.62 KBytes
  max/ min on nodes  :       7026.64       4295.42

    ORTHCH:  cpu time      0.2842: real time      0.2863
     LOOP+:  cpu time     11.7623: real time     11.9164


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0692
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7031: real time      3.7333
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8677: real time      3.8994

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4136655E-01  (-0.1520067E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9106101 magnetization 

  free energy =  -0.181040269975E+04  energy without entropy=  -0.181040269975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0881
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2913: real time      0.2937
  RMM-DIIS:  cpu time      1.5193: real time      1.5323
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1104: real time      0.1110
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1017: real time      2.1190

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1277558E-02  (-0.1342787E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9105000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  0.6004

  free energy =  -0.181040397730E+04  energy without entropy=  -0.181040397730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3166: real time      0.3191
  RMM-DIIS:  cpu time      1.7369: real time      1.7520
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2872: real time      2.3065

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3589725E-03  (-0.3633670E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9104462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  0.6131  0.6131

  free energy =  -0.181040433628E+04  energy without entropy=  -0.181040433628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0661
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.1374: real time      1.1472
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5752: real time      1.5888

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.1945237E-04  (-0.3321484E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9104462 magnetization 

  free energy =  -0.181040435573E+04  energy without entropy=  -0.181040435573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8011: real time      0.8071
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.40435573 eV

  energy  without entropy=    -1810.40435573  energy(sigma->0) =    -1810.40435573
 
 d Force =-0.4001808E-01[-0.942E-01, 0.141E-01]  d Energy =-0.3973825E-01-0.280E-03
 d Force =-0.6271876E+00[-0.841E+00,-0.413E+00]  d Ewald  =-0.6271385E+00-0.491E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.1024


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.678927    1.060962
  FORCE total and by dimension   18.376395    2.308489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.404356  see above
  kinetic energy EKIN   =        12.178796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225560 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2554: real time      0.2884
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135933.80 KBytes
  max/ min on nodes  :       7027.44       4294.41

    ORTHCH:  cpu time      0.2865: real time      0.2886
     LOOP+:  cpu time     11.6154: real time     11.7556


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7750: real time      3.8066
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9393: real time      3.9723

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3658483E-01  (-0.2198342E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9103451 magnetization 

  free energy =  -0.181036775144E+04  energy without entropy=  -0.181036775144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0682
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2879: real time      0.2902
  RMM-DIIS:  cpu time      1.4635: real time      1.4765
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9861: real time      2.0038

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1341307E-02  (-0.1445901E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9107088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.181036909275E+04  energy without entropy=  -0.181036909275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.7728: real time      1.7884
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2902: real time      2.3099

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3758733E-03  (-0.3822825E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9109982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038  0.7038

  free energy =  -0.181036946862E+04  energy without entropy=  -0.181036946862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2823: real time      0.2848
  RMM-DIIS:  cpu time      1.2052: real time      1.2159
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6446: real time      1.6591

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.1109832E-04  (-0.3786916E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9109982 magnetization 

  free energy =  -0.181036947972E+04  energy without entropy=  -0.181036947972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0829: real time      0.0850
    FORLOC:  cpu time      0.0506: real time      0.0509
    FORNL :  cpu time      0.8726: real time      0.8798
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.36947972 eV

  energy  without entropy=    -1810.36947972  energy(sigma->0) =    -1810.36947972
 
 d Force =-0.3510090E-01[-0.886E-01, 0.184E-01]  d Energy =-0.3487601E-01-0.225E-03
 d Force =-0.4673867E+00[-0.676E+00,-0.259E+00]  d Ewald  =-0.4673276E+00-0.591E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: 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     2.714969    1.063487
  FORCE total and by dimension   18.420127    2.328787
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.369480  see above
  kinetic energy EKIN   =        12.143860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225620 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.5909: real time      0.6249
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135933.91 KBytes
  max/ min on nodes  :       7027.75       4293.35

    ORTHCH:  cpu time      0.3238: real time      0.3262
     LOOP+:  cpu time     12.0982: real time     12.2430


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0822
    SETDIJ:  cpu time      0.0356: real time      0.0358
     EDDAV:  cpu time      3.7098: real time      3.7400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9045: real time      3.9364

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2927860E-01  (-0.2164643E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9117959 magnetization 

  free energy =  -0.181034019002E+04  energy without entropy=  -0.181034019002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2915: real time      0.2938
  RMM-DIIS:  cpu time      1.5029: real time      1.5188
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0280: real time      2.0479

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1285302E-02  (-0.1390932E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9116376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.181034147532E+04  energy without entropy=  -0.181034147532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.7345: real time      1.7497
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2505: real time      2.2699

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3629247E-03  (-0.3682412E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9115049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.7400  0.7400

  free energy =  -0.181034183825E+04  energy without entropy=  -0.181034183825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0704: real time      0.1027
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2839: real time      0.2862
  RMM-DIIS:  cpu time      1.1743: real time      1.1854
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6194: real time      1.6658

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1338734E-04  (-0.3755891E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9115049 magnetization 

  free energy =  -0.181034185163E+04  energy without entropy=  -0.181034185163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8030: real time      0.8091
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.34185163 eV

  energy  without entropy=    -1810.34185163  energy(sigma->0) =    -1810.34185163
 
 d Force =-0.2779557E-01[-0.809E-01, 0.253E-01]  d Energy =-0.2762809E-01-0.167E-03
 d Force =-0.2724710E+00[-0.477E+00,-0.677E-01]  d Ewald  =-0.2724173E+00-0.537E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.732998    1.065268
  FORCE total and by dimension   18.450985    2.328847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.341852  see above
  kinetic energy EKIN   =        12.116185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225666 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2561: real time      0.2759
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135932.66 KBytes
  max/ min on nodes  :       7027.77       4294.31

    ORTHCH:  cpu time      0.2875: real time      0.2897
     LOOP+:  cpu time     11.5902: real time     11.7427


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0945
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7108: real time      3.7424
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9016: real time      3.9348

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2044506E-01  (-0.1956612E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9119726 magnetization 

  free energy =  -0.181032139318E+04  energy without entropy=  -0.181032139318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.4778: real time      1.4909
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0044: real time      2.0216

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.1446059E-02  (-0.1564328E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9122106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364

  free energy =  -0.181032283924E+04  energy without entropy=  -0.181032283924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7303: real time      1.7459
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2454: real time      2.2651

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4106721E-03  (-0.4172512E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9123794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030  0.7030

  free energy =  -0.181032324992E+04  energy without entropy=  -0.181032324992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1028
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3336: real time      0.3362
  RMM-DIIS:  cpu time      1.2247: real time      1.2355
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7506: real time      1.7655

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.1748624E-04  (-0.4054963E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9123794 magnetization 

  free energy =  -0.181032326740E+04  energy without entropy=  -0.181032326740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7994: real time      0.8054
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.32326740 eV

  energy  without entropy=    -1810.32326740  energy(sigma->0) =    -1810.32326740
 
 d Force =-0.1874166E-01[-0.714E-01, 0.339E-01]  d Energy =-0.1858423E-01-0.157E-03
 d Force =-0.5135873E-01[-0.254E+00, 0.152E+00]  d Ewald  =-0.5130152E-01-0.572E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.1005


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.732570    1.066367
  FORCE total and by dimension   18.470017    2.309681
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.323267  see above
  kinetic energy EKIN   =        12.097516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225751 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2569: real time      0.2894
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135930.13 KBytes
  max/ min on nodes  :       7027.35       4293.42

    ORTHCH:  cpu time      0.2836: real time      0.2859
     LOOP+:  cpu time     11.6832: real time     11.8235


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.8408: real time      3.8712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.0054: real time      4.0371

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1029369E-01  (-0.2628507E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9127380 magnetization 

  free energy =  -0.181031295622E+04  energy without entropy=  -0.181031295622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2910: real time      0.2934
  RMM-DIIS:  cpu time      1.4753: real time      1.4890
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0019: real time      2.0197

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1405634E-02  (-0.1506557E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9128667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843

  free energy =  -0.181031436186E+04  energy without entropy=  -0.181031436186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3367: real time      0.3392
  RMM-DIIS:  cpu time      1.7386: real time      1.7541
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3096: real time      2.3294

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4036859E-03  (-0.4027726E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9128900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920  0.6920

  free energy =  -0.181031476554E+04  energy without entropy=  -0.181031476554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2803: real time      0.2826
  RMM-DIIS:  cpu time      1.1982: real time      1.2098
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6502

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2125359E-04  (-0.3940481E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9128900 magnetization 

  free energy =  -0.181031478680E+04  energy without entropy=  -0.181031478680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0755: real time      0.0760
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8087
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.31478680 eV

  energy  without entropy=    -1810.31478680  energy(sigma->0) =    -1810.31478680
 
 d Force =-0.8659536E-02[-0.613E-01, 0.440E-01]  d Energy =-0.8480605E-02-0.179E-03
 d Force = 0.1855963E+00[-0.178E-01, 0.389E+00]  d Ewald  = 0.1856520E+00-0.557E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.1157


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.713616    1.066703
  FORCE total and by dimension   18.475846    2.269432
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.314787  see above
  kinetic energy EKIN   =        12.088876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.225911 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2549: real time      0.2889
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135923.73 KBytes
  max/ min on nodes  :       7025.30       4291.69

    ORTHCH:  cpu time      0.3405: real time      0.3431
     LOOP+:  cpu time     11.7910: real time     11.9475


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0192
     EDDAV:  cpu time      3.7089: real time      3.7410
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0747: real time      0.0753
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      3.8741: real time      3.9079

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1365670E-03  (-0.2893634E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9130969 magnetization 

  free energy =  -0.181031462898E+04  energy without entropy=  -0.181031462898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2889: real time      0.2913
  RMM-DIIS:  cpu time      1.4637: real time      1.4762
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9876: real time      2.0042

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1378837E-02  (-0.1482551E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9135799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  0.6996

  free energy =  -0.181031600781E+04  energy without entropy=  -0.181031600781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0974: real time      0.0982
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.3177: real time      0.3201
  RMM-DIIS:  cpu time      1.7209: real time      1.7363
    ORTHCH:  cpu time      0.0719: real time      0.0724
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3049: real time      2.3247

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3858970E-03  (-0.3853047E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9139131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653  0.6653

  free energy =  -0.181031639371E+04  energy without entropy=  -0.181031639371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0206: real time      0.0207
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.1939: real time      1.2050
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6335: real time      1.6483

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2165156E-04  (-0.3842317E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9139131 magnetization 

  free energy =  -0.181031641536E+04  energy without entropy=  -0.181031641536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0756: real time      0.0760
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.7979: real time      0.8037
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.31641536 eV

  energy  without entropy=    -1810.31641536  energy(sigma->0) =    -1810.31641536
 
 d Force = 0.1473763E-02[-0.513E-01, 0.543E-01]  d Energy = 0.1628565E-02-0.155E-03
 d Force = 0.4273936E+00[ 0.221E+00, 0.634E+00]  d Ewald  = 0.4274415E+00-0.479E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.1005


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.677789    1.066026
  FORCE total and by dimension   18.464110    2.309385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.316415  see above
  kinetic energy EKIN   =        12.090308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.226107 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2581: real time      0.2922
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135916.46 KBytes
  max/ min on nodes  :       7021.59       4290.38

    ORTHCH:  cpu time      0.2856: real time      0.2877
     LOOP+:  cpu time     11.5825: real time     11.7248


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8014: real time      3.8323
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9660: real time      3.9984

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8992775E-02  (-0.2178703E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9142211 magnetization 

  free energy =  -0.181032538649E+04  energy without entropy=  -0.181032538649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2892: real time      0.2916
  RMM-DIIS:  cpu time      1.4850: real time      1.4980
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0090: real time      2.0260

 eigenvalue-minimisations  :  1532
 total energy-change (2. order) :-0.1429508E-02  (-0.1513369E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9145095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6396
  0.6396

  free energy =  -0.181032681599E+04  energy without entropy=  -0.181032681599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.7650: real time      1.7804
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2814: real time      2.3014

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4006424E-03  (-0.4039176E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9145828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6546
  0.6546  0.6546

  free energy =  -0.181032721664E+04  energy without entropy=  -0.181032721664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.1878: real time      1.1984
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6258: real time      1.6399

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2262463E-04  (-0.3762149E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9145828 magnetization 

  free energy =  -0.181032723926E+04  energy without entropy=  -0.181032723926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0539: real time      0.0541
    FORNL :  cpu time      0.8041: real time      0.8102
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.32723926 eV

  energy  without entropy=    -1810.32723926  energy(sigma->0) =    -1810.32723926
 
 d Force = 0.1069038E-01[-0.425E-01, 0.639E-01]  d Energy = 0.1082390E-01-0.134E-03
 d Force = 0.6625324E+00[ 0.451E+00, 0.874E+00]  d Ewald  = 0.6625855E+00-0.531E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.632014    1.064612
  FORCE total and by dimension   18.439625    2.324378
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.327239  see above
  kinetic energy EKIN   =        12.100902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.226337 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2564: real time      0.2703
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135928.07 KBytes
  max/ min on nodes  :       7023.43       4290.32

    ORTHCH:  cpu time      0.2858: real time      0.2879
     LOOP+:  cpu time     11.6759: real time     11.7883


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6684: real time      3.7180
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8314: real time      3.8826

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1652589E-01  (-0.2695636E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9145829 magnetization 

  free energy =  -0.181034374252E+04  energy without entropy=  -0.181034374252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2921: real time      0.2944
  RMM-DIIS:  cpu time      1.4677: real time      1.4806
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9949: real time      2.0118

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1427149E-02  (-0.1532565E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9152125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621

  free energy =  -0.181034516967E+04  energy without entropy=  -0.181034516967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2805: real time      0.2828
  RMM-DIIS:  cpu time      1.7736: real time      1.7885
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2861: real time      2.3050

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4019915E-03  (-0.4018502E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9155789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  0.7075  0.7075

  free energy =  -0.181034557167E+04  energy without entropy=  -0.181034557167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.2093: real time      1.2201
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6486: real time      1.6631

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.1890192E-04  (-0.3988292E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9155789 magnetization 

  free energy =  -0.181034559057E+04  energy without entropy=  -0.181034559057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8015: real time      0.8075
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.34559057 eV

  energy  without entropy=    -1810.34559057  energy(sigma->0) =    -1810.34559057
 
 d Force = 0.1815680E-01[-0.356E-01, 0.719E-01]  d Energy = 0.1835131E-01-0.195E-03
 d Force = 0.8798131E+00[ 0.661E+00, 0.110E+01]  d Ewald  = 0.8798662E+00-0.530E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.615678    1.062397
  FORCE total and by dimension   18.401248    2.309503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.345591  see above
  kinetic energy EKIN   =        12.118912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.226679 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2604: real time      0.2741
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135931.83 KBytes
  max/ min on nodes  :       7022.20       4288.16

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time     11.5583: real time     11.6901


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.9565: real time      3.9891
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.1211: real time      4.1553

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2178163E-01  (-0.1673707E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9152672 magnetization 

  free energy =  -0.181036735329E+04  energy without entropy=  -0.181036735329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4890: real time      1.5024
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0124: real time      2.0299

 eigenvalue-minimisations  :  1532
 total energy-change (2. order) :-0.1230738E-02  (-0.1319957E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9158680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  0.6126

  free energy =  -0.181036858403E+04  energy without entropy=  -0.181036858403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.7385: real time      1.7542
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2521: real time      2.2719

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3497813E-03  (-0.3557900E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9160837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.6835  0.6835

  free energy =  -0.181036893381E+04  energy without entropy=  -0.181036893381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2804: real time      0.2828
  RMM-DIIS:  cpu time      1.2110: real time      1.2221
    ORTHCH:  cpu time      0.0774: real time      0.0779
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6543: real time      1.6691

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.1496042E-04  (-0.3328076E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9160837 magnetization 

  free energy =  -0.181036894877E+04  energy without entropy=  -0.181036894877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8013: real time      0.8074
    FORCOR:  cpu time      0.1236: real time      0.1241
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.36894877 eV

  energy  without entropy=    -1810.36894877  energy(sigma->0) =    -1810.36894877
 
 d Force = 0.2320171E-01[-0.313E-01, 0.777E-01]  d Energy = 0.2335821E-01-0.156E-03
 d Force = 0.1069018E+01[ 0.840E+00, 0.130E+01]  d Ewald  = 0.1069066E+01-0.481E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.1186


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.561083    1.059644
  FORCE total and by dimension   18.353580    2.260935
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.368949  see above
  kinetic energy EKIN   =        12.141926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.227022 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2561: real time      0.2892
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135932.52 KBytes
  max/ min on nodes  :       7019.52       4288.27

    ORTHCH:  cpu time      0.2837: real time      0.2859
     LOOP+:  cpu time     11.8457: real time     12.0067


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8417: real time      3.8745
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0078: real time      4.0421

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2384188E-01  (-0.1858076E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9152769 magnetization 

  free energy =  -0.181039277569E+04  energy without entropy=  -0.181039277569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0891
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2911: real time      0.2934
  RMM-DIIS:  cpu time      1.4681: real time      1.4813
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0142: real time      2.0315

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1154920E-02  (-0.1260310E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9163784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.181039393061E+04  energy without entropy=  -0.181039393061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.8499: real time      1.8725
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3653: real time      2.3920

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3320962E-03  (-0.3353666E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9170252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7094
  0.7094  0.7094

  free energy =  -0.181039426270E+04  energy without entropy=  -0.181039426270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2836: real time      0.2861
  RMM-DIIS:  cpu time      1.1498: real time      1.1605
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5900: real time      1.6044

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1235836E-04  (-0.3371987E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9170252 magnetization 

  free energy =  -0.181039427506E+04  energy without entropy=  -0.181039427506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8002: real time      0.8061
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.39427506 eV

  energy  without entropy=    -1810.39427506  energy(sigma->0) =    -1810.39427506
 
 d Force = 0.2520305E-01[-0.301E-01, 0.805E-01]  d Energy = 0.2532629E-01-0.123E-03
 d Force = 0.1221517E+01[ 0.982E+00, 0.146E+01]  d Ewald  = 0.1221562E+01-0.451E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.1030


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.469673    1.056863
  FORCE total and by dimension   18.305396    2.181354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.394275  see above
  kinetic energy EKIN   =        12.166919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.227356 eV

  maximum distance moved by ions :      0.82E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   313.706
 mean temperature <T/S>/<1/S>  :   313.706

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2687: real time      0.3066
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135930.12 KBytes
  max/ min on nodes  :       7016.57       4288.30

    ORTHCH:  cpu time      0.2866: real time      0.2889
     LOOP+:  cpu time     11.7754: real time     11.9287


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0687
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6984: real time      3.7303
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8647: real time      3.8981

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2240798E-01  (-0.1576149E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9164131 magnetization 

  free energy =  -0.181041667068E+04  energy without entropy=  -0.181041667068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0703
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2893: real time      0.2915
  RMM-DIIS:  cpu time      1.4646: real time      1.4776
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9860: real time      2.0069

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1133455E-02  (-0.1246091E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9172289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728

  free energy =  -0.181041780414E+04  energy without entropy=  -0.181041780414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2833: real time      0.2855
  RMM-DIIS:  cpu time      1.7724: real time      1.7877
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2890: real time      2.3082

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3399964E-03  (-0.3449146E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9175349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7187
  0.7187  0.7187

  free energy =  -0.181041814413E+04  energy without entropy=  -0.181041814413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1151: real time      0.1159
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2814: real time      0.2836
  RMM-DIIS:  cpu time      1.1426: real time      1.1528
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6296: real time      1.6434

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.1206621E-04  (-0.3342490E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9175349 magnetization 

  free energy =  -0.181041815620E+04  energy without entropy=  -0.181041815620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.8033: real time      0.8093
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.41815620 eV

  energy  without entropy=    -1810.41815620  energy(sigma->0) =    -1810.41815620
 
 d Force = 0.2370572E-01[-0.326E-01, 0.800E-01]  d Energy = 0.2388114E-01-0.175E-03
 d Force = 0.1330584E+01[ 0.108E+01, 0.158E+01]  d Ewald  = 0.1330620E+01-0.351E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     2.419577    1.054436
  FORCE total and by dimension   18.263368    2.085719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.418156  see above
  kinetic energy EKIN   =        12.190409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.227748 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2531: real time      0.3020
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135941.09 KBytes
  max/ min on nodes  :       7014.79       4289.77

    ORTHCH:  cpu time      0.2859: real time      0.2882
     LOOP+:  cpu time     11.5519: real time     11.7121


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7446: real time      3.7750
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9071: real time      3.9390

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1715037E-01  (-0.1674806E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9169348 magnetization 

  free energy =  -0.181043529450E+04  energy without entropy=  -0.181043529450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0776
    SETDIJ:  cpu time      0.0351: real time      0.0352
    EDDIAG:  cpu time      0.3423: real time      0.3446
  RMM-DIIS:  cpu time      1.4864: real time      1.4991
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0890: real time      2.1060

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1294170E-02  (-0.1411761E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9180441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6819
  0.6819

  free energy =  -0.181043658867E+04  energy without entropy=  -0.181043658867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.7352: real time      1.7515
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2486: real time      2.2691

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3869908E-03  (-0.3901775E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9185895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.6950  0.6950

  free energy =  -0.181043697566E+04  energy without entropy=  -0.181043697566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1080: real time      0.1249
    SETDIJ:  cpu time      0.0254: real time      0.0255
    EDDIAG:  cpu time      0.3312: real time      0.3337
  RMM-DIIS:  cpu time      1.1757: real time      1.1865
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7126: real time      1.7435

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1597586E-04  (-0.3551344E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9185895 magnetization 

  free energy =  -0.181043699164E+04  energy without entropy=  -0.181043699164E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.9089: real time      1.5989
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.43699164 eV

  energy  without entropy=    -1810.43699164  energy(sigma->0) =    -1810.43699164
 
 d Force = 0.1868048E-01[-0.384E-01, 0.758E-01]  d Energy = 0.1883544E-01-0.155E-03
 d Force = 0.1391827E+01[ 0.113E+01, 0.166E+01]  d Ewald  = 0.1391855E+01-0.282E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.525685    1.052619
  FORCE total and by dimension   18.231897    2.096290
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.436992  see above
  kinetic energy EKIN   =        12.208881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.228111 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2595: real time      0.2733
    FEWALD:  cpu time      0.0119: real time      0.0119

 real space projection operators:
  total allocation   :     135935.55 KBytes
  max/ min on nodes  :       7013.07       4289.92

    ORTHCH:  cpu time      0.2874: real time      0.2895
     LOOP+:  cpu time     11.8551: real time     12.6824


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6738: real time      3.7052
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8350: real time      3.8678

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8869185E-02  (-0.2414446E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9185195 magnetization 

  free energy =  -0.181044584485E+04  energy without entropy=  -0.181044584485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2934: real time      0.2957
  RMM-DIIS:  cpu time      1.4719: real time      1.4853
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9985: real time      2.0161

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1371407E-02  (-0.1483557E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9190813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.181044721625E+04  energy without entropy=  -0.181044721625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.7704: real time      1.7862
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2851: real time      2.3050

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3801325E-03  (-0.3803913E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9193214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7118
  0.7118  0.7118

  free energy =  -0.181044759639E+04  energy without entropy=  -0.181044759639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2811: real time      0.2837
  RMM-DIIS:  cpu time      1.1989: real time      1.2094
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6367: real time      1.6510

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1851129E-04  (-0.3973885E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9193214 magnetization 

  free energy =  -0.181044761490E+04  energy without entropy=  -0.181044761490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8023: real time      0.8092
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.44761490 eV

  energy  without entropy=    -1810.44761490  energy(sigma->0) =    -1810.44761490
 
 d Force = 0.1041554E-01[-0.474E-01, 0.683E-01]  d Energy = 0.1062326E-01-0.208E-03
 d Force = 0.1403185E+01[ 0.113E+01, 0.168E+01]  d Ewald  = 0.1403208E+01-0.237E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.1017


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.624116    1.051926
  FORCE total and by dimension   18.219899    2.174079
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.447615  see above
  kinetic energy EKIN   =        12.219117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.228498 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2573: real time      0.2908
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135940.09 KBytes
  max/ min on nodes  :       7013.79       4287.67

    ORTHCH:  cpu time      0.2866: real time      0.2888
     LOOP+:  cpu time     11.5412: real time     11.6839


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.8845: real time      3.9167
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0493: real time      4.0830

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2359447E-02  (-0.2480041E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9191676 magnetization 

  free energy =  -0.181044523694E+04  energy without entropy=  -0.181044523694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2918: real time      0.2940
  RMM-DIIS:  cpu time      1.4598: real time      1.4726
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9847: real time      2.0015

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1377911E-02  (-0.1488291E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9199677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675

  free energy =  -0.181044661485E+04  energy without entropy=  -0.181044661485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.7189: real time      1.7345
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2336: real time      2.2533

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3782390E-03  (-0.3783101E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9204467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126  0.7126

  free energy =  -0.181044699309E+04  energy without entropy=  -0.181044699309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2811: real time      0.2835
  RMM-DIIS:  cpu time      1.2080: real time      1.2190
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6461: real time      1.6607

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1965074E-04  (-0.4013957E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9204467 magnetization 

  free energy =  -0.181044701274E+04  energy without entropy=  -0.181044701274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      1.4196: real time      1.4272
    FORCOR:  cpu time      0.9370: real time      0.9419
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.44701274 eV

  energy  without entropy=    -1810.44701274  energy(sigma->0) =    -1810.44701274
 
 d Force =-0.7822644E-03[-0.594E-01, 0.578E-01]  d Energy =-0.6021572E-03-0.180E-03
 d Force = 0.1365242E+01[ 0.108E+01, 0.165E+01]  d Ewald  = 0.1365255E+01-0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.1006


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.713433    1.052642
  FORCE total and by dimension   18.232288    2.309424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.447013  see above
  kinetic energy EKIN   =        12.218199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.228814 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2584: real time      0.2937
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135943.70 KBytes
  max/ min on nodes  :       7014.72       4290.12

    ORTHCH:  cpu time      0.3997: real time      0.4030
     LOOP+:  cpu time     13.2451: real time     13.3945


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0682
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      4.3969: real time      4.4319
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.5605: real time      4.5971

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1620431E-01  (-0.2172743E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9200241 magnetization 

  free energy =  -0.181043078878E+04  energy without entropy=  -0.181043078878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1128
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2906: real time      0.2928
  RMM-DIIS:  cpu time      1.5348: real time      1.5705
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1077: real time      2.1475

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.1664445E-02  (-0.1777190E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9210133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6178
  0.6178

  free energy =  -0.181043245323E+04  energy without entropy=  -0.181043245323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2847: real time      0.2869
  RMM-DIIS:  cpu time      1.7417: real time      1.7576
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2601: real time      2.2799

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4654624E-03  (-0.4700426E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9214441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  0.7056  0.7056

  free energy =  -0.181043291869E+04  energy without entropy=  -0.181043291869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.2118: real time      1.2231
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6503: real time      1.6653

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2259698E-04  (-0.4420271E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9214441 magnetization 

  free energy =  -0.181043294129E+04  energy without entropy=  -0.181043294129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.9795: real time      1.0001
    FORCOR:  cpu time      0.1328: real time      0.1343
    FORHAR:  cpu time      0.0623: real time      0.0626
    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  =     -1810.43294129 eV

  energy  without entropy=    -1810.43294129  energy(sigma->0) =    -1810.43294129
 
 d Force =-0.1425467E-01[-0.733E-01, 0.448E-01]  d Energy =-0.1407145E-01-0.183E-03
 d Force = 0.1280632E+01[ 0.981E+00, 0.158E+01]  d Ewald  = 0.1280639E+01-0.752E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0954: real time      0.1290


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.788297    1.054919
  FORCE total and by dimension   18.271738    2.585628
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.432941  see above
  kinetic energy EKIN   =        12.203861
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229080 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2998: real time      0.3411
    FEWALD:  cpu time      0.0152: real time      0.0152

 real space projection operators:
  total allocation   :     135936.53 KBytes
  max/ min on nodes  :       7014.27       4291.77

    ORTHCH:  cpu time      0.3212: real time      0.3243
     LOOP+:  cpu time     12.6396: real time     12.8562


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0691
    SETDIJ:  cpu time      0.0195: real time      0.0200
     EDDAV:  cpu time      3.6595: real time      3.6914
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8261: real time      3.8600

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3109492E-01  (-0.2987424E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9213057 magnetization 

  free energy =  -0.181040182377E+04  energy without entropy=  -0.181040182377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0717
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2907: real time      0.2929
  RMM-DIIS:  cpu time      1.5601: real time      1.5737
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0852: real time      2.1075

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1807778E-02  (-0.1914360E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9223038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.181040363154E+04  energy without entropy=  -0.181040363154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0892
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.7354: real time      1.7506
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2721: real time      2.2913

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4950544E-03  (-0.4933077E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9227422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7250
  0.7250  0.7250

  free energy =  -0.181040412660E+04  energy without entropy=  -0.181040412660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2834: real time      0.2859
  RMM-DIIS:  cpu time      1.2458: real time      1.2566
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6861: real time      1.7005

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3028637E-04  (-0.4862937E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9227422 magnetization 

  free energy =  -0.181040415688E+04  energy without entropy=  -0.181040415688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8116: real time      0.8173
    FORCOR:  cpu time      0.1412: real time      0.1419
    FORHAR:  cpu time      0.0618: real time      0.0621
    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  =     -1810.40415688 eV

  energy  without entropy=    -1810.40415688  energy(sigma->0) =    -1810.40415688
 
 d Force =-0.2896009E-01[-0.881E-01, 0.302E-01]  d Energy =-0.2878440E-01-0.176E-03
 d Force = 0.1154260E+01[ 0.846E+00, 0.146E+01]  d Ewald  = 0.1154256E+01 0.333E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: 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     3.018533    1.059069
  FORCE total and by dimension   18.343614    2.843596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.404157  see above
  kinetic energy EKIN   =        12.174881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229276 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2572: real time      0.3182
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135943.55 KBytes
  max/ min on nodes  :       7014.56       4292.17

    ORTHCH:  cpu time      0.2882: real time      0.2903
     LOOP+:  cpu time     11.6849: real time     11.8769


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0684
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7662: real time      3.7968
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0759: real time      0.0762
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9330: real time      3.9651

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4574584E-01  (-0.2907348E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9233221 magnetization 

  free energy =  -0.181035838076E+04  energy without entropy=  -0.181035838076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.4806: real time      1.4936
    ORTHCH:  cpu time      0.1025: real time      0.1030
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1171: real time      0.1177
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.0824: real time      2.0997

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1593621E-02  (-0.1683811E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9239058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6413
  0.6413

  free energy =  -0.181035997438E+04  energy without entropy=  -0.181035997438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0723
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.3499: real time      0.3526
  RMM-DIIS:  cpu time      1.7339: real time      1.7495
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3212: real time      2.3422

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4353607E-03  (-0.4354748E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9240695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809  0.6809

  free energy =  -0.181036040974E+04  energy without entropy=  -0.181036040974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.2181: real time      1.2294
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6560: real time      1.6710

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2701422E-04  (-0.4380205E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9240695 magnetization 

  free energy =  -0.181036043676E+04  energy without entropy=  -0.181036043676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0755
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8025: real time      0.8087
    FORCOR:  cpu time      0.1253: real time      0.1260
    FORHAR:  cpu time      0.0640: real time      0.0811
    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  =     -1810.36043676 eV

  energy  without entropy=    -1810.36043676  energy(sigma->0) =    -1810.36043676
 
 d Force =-0.4398432E-01[-0.103E+00, 0.152E-01]  d Energy =-0.4372013E-01-0.264E-03
 d Force = 0.9925053E+00[ 0.677E+00, 0.131E+01]  d Ewald  = 0.9925053E+00-0.271E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.1121


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.249563    1.064808
  FORCE total and by dimension   18.443020    3.078814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.360437  see above
  kinetic energy EKIN   =        12.130940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229497 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2797: real time      0.3335
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135940.07 KBytes
  max/ min on nodes  :       7013.39       4291.77

    ORTHCH:  cpu time      0.2873: real time      0.2895
     LOOP+:  cpu time     11.8102: real time     12.0086


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6597: real time      3.6914
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8251: real time      3.8583

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5986987E-01  (-0.2308863E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9247739 magnetization 

  free energy =  -0.181030053988E+04  energy without entropy=  -0.181030053988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2929: real time      0.2952
  RMM-DIIS:  cpu time      1.5403: real time      1.5537
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0673: real time      2.0847

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1354710E-02  (-0.1437620E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9253019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.6453

  free energy =  -0.181030189459E+04  energy without entropy=  -0.181030189459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2852: real time      0.2875
  RMM-DIIS:  cpu time      1.8024: real time      1.8185
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3219: real time      2.3421

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3669954E-03  (-0.3665168E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9256538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552  0.6552

  free energy =  -0.181030226158E+04  energy without entropy=  -0.181030226158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.2002: real time      1.2112
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6397: real time      1.6545

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2161699E-04  (-0.3714556E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9256538 magnetization 

  free energy =  -0.181030228320E+04  energy without entropy=  -0.181030228320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0757
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7990: real time      0.8049
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0843: real time      0.0846
    MIXING:  cpu time      0.0020: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.30228320 eV

  energy  without entropy=    -1810.30228320  energy(sigma->0) =    -1810.30228320
 
 d Force =-0.5836649E-01[-0.117E+00, 0.521E-03]  d Energy =-0.5815356E-01-0.213E-03
 d Force = 0.8030507E+00[ 0.483E+00, 0.112E+01]  d Ewald  = 0.8030468E+00 0.397E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1204: real time      0.1214


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.455854    1.071996
  FORCE total and by dimension   18.567510    3.286914
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.302283  see above
  kinetic energy EKIN   =        12.072678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229605 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2563: real time      0.2744
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135947.16 KBytes
  max/ min on nodes  :       7011.66       4291.50

    ORTHCH:  cpu time      0.2846: real time      0.2870
     LOOP+:  cpu time     11.6987: real time     11.8196


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8995: real time      3.9336
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.0639: real time      4.0995

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7244043E-01  (-0.1871493E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9265339 magnetization 

  free energy =  -0.181022982115E+04  energy without entropy=  -0.181022982115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2913: real time      0.2936
  RMM-DIIS:  cpu time      1.4586: real time      1.4716
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9842: real time      2.0014

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1240790E-02  (-0.1335521E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9269529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.181023106194E+04  energy without entropy=  -0.181023106194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2851: real time      0.2875
  RMM-DIIS:  cpu time      1.7985: real time      1.8144
    ORTHCH:  cpu time      0.0732: real time      0.0736
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3196: real time      2.3396

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3343791E-03  (-0.3372976E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9271929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  0.6973  0.6973

  free energy =  -0.181023139632E+04  energy without entropy=  -0.181023139632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.1616: real time      1.1727
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5993: real time      1.6141

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1663860E-04  (-0.3558375E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9271929 magnetization 

  free energy =  -0.181023141296E+04  energy without entropy=  -0.181023141296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8034: real time      0.8097
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.23141296 eV

  energy  without entropy=    -1810.23141296  energy(sigma->0) =    -1810.23141296
 
 d Force =-0.7111615E-01[-0.130E+00,-0.127E-01]  d Energy =-0.7087024E-01-0.246E-03
 d Force = 0.5943241E+00[ 0.272E+00, 0.917E+00]  d Ewald  = 0.5943268E+00-0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.1286


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.632084    1.080324
  FORCE total and by dimension   18.711768    3.462428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.231413  see above
  kinetic energy EKIN   =        12.001724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229688 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2574: real time      0.2959
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135940.79 KBytes
  max/ min on nodes  :       7009.05       4292.38

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.7555: real time     11.9323


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7988: real time      3.8313
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.9630: real time      3.9970

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8317951E-01  (-0.2053666E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9282992 magnetization 

  free energy =  -0.181014821681E+04  energy without entropy=  -0.181014821681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.5037: real time      1.5571
    ORTHCH:  cpu time      0.0714: real time      0.0721
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0276: real time      2.0854

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.1647234E-02  (-0.1742909E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9287784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.6449

  free energy =  -0.181014986404E+04  energy without entropy=  -0.181014986404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1030
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2817: real time      0.2840
  RMM-DIIS:  cpu time      1.7394: real time      1.7547
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2900: real time      2.3096

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4540495E-03  (-0.4568123E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9290591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064  0.7064

  free energy =  -0.181015031809E+04  energy without entropy=  -0.181015031809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.2043: real time      1.2151
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6448: real time      1.6593

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.2683061E-04  (-0.4364620E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9290591 magnetization 

  free energy =  -0.181015034492E+04  energy without entropy=  -0.181015034492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8329: real time      0.8391
    FORCOR:  cpu time      0.1370: real time      0.1377
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.15034492 eV

  energy  without entropy=    -1810.15034492  energy(sigma->0) =    -1810.15034492
 
 d Force =-0.8130779E-01[-0.139E+00,-0.237E-01]  d Energy =-0.8106804E-01-0.240E-03
 d Force = 0.3751651E+00[ 0.523E-01, 0.698E+00]  d Ewald  = 0.3751744E+00-0.931E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.1017


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.768317    1.089519
  FORCE total and by dimension   18.871027    3.595804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.150345  see above
  kinetic energy EKIN   =        11.920628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229717 eV

  maximum distance moved by ions :      0.91E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   313.957
 mean temperature <T/S>/<1/S>  :   313.957

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2678: real time      0.3296
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135926.42 KBytes
  max/ min on nodes  :       7007.43       4292.65

    ORTHCH:  cpu time      0.2836: real time      0.2860
     LOOP+:  cpu time     11.7643: real time     11.9752


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.6465: real time      3.6783
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8087: real time      3.8421

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8981045E-01  (-0.2961859E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9306284 magnetization 

  free energy =  -0.181006050764E+04  energy without entropy=  -0.181006050764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0687
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2907: real time      0.2930
  RMM-DIIS:  cpu time      1.4989: real time      1.5120
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0253: real time      2.0426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1519193E-02  (-0.1607527E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9307792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6730
  0.6730

  free energy =  -0.181006202683E+04  energy without entropy=  -0.181006202683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.1125
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.7267: real time      1.7421
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2429: real time      2.3067

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3989497E-03  (-0.3962279E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9307905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943  0.6943

  free energy =  -0.181006242578E+04  energy without entropy=  -0.181006242578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0989: real time      0.0997
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2799: real time      0.2821
  RMM-DIIS:  cpu time      1.2003: real time      1.2108
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6695: real time      1.6836

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2390739E-04  (-0.4127383E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9307905 magnetization 

  free energy =  -0.181006244969E+04  energy without entropy=  -0.181006244969E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8019: real time      0.8079
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0611: real time      0.0613
    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  =     -1810.06244969 eV

  energy  without entropy=    -1810.06244969  energy(sigma->0) =    -1810.06244969
 
 d Force =-0.8813427E-01[-0.145E+00,-0.314E-01]  d Energy =-0.8789523E-01-0.239E-03
 d Force = 0.1542149E+00[-0.167E+00, 0.475E+00]  d Ewald  = 0.1542214E+00-0.653E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     3.867034    1.099139
  FORCE total and by dimension   19.037644    3.690724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.062450  see above
  kinetic energy EKIN   =        11.832745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229704 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2983: real time      0.3549
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135929.52 KBytes
  max/ min on nodes  :       7007.42       4292.62

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.5744: real time     11.7797


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7043: real time      3.7358
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8681: real time      3.9012

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9262756E-01  (-0.1748910E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9327956 magnetization 

  free energy =  -0.180996979822E+04  energy without entropy=  -0.180996979822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0195: real time      0.0198
    EDDIAG:  cpu time      0.2910: real time      0.2932
  RMM-DIIS:  cpu time      1.4805: real time      1.4937
    ORTHCH:  cpu time      0.0711: real time      0.0717
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0087: real time      2.0260

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1388047E-02  (-0.1471920E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9327867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6242
  0.6242

  free energy =  -0.180997118627E+04  energy without entropy=  -0.180997118627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2804: real time      0.2828
  RMM-DIIS:  cpu time      1.7948: real time      1.8101
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3105: real time      2.3301

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3847292E-03  (-0.3892465E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9328217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309  0.6309

  free energy =  -0.180997157100E+04  energy without entropy=  -0.180997157100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0886
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2797: real time      0.2821
  RMM-DIIS:  cpu time      1.1506: real time      1.1609
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5877: real time      1.6227

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.2034506E-04  (-0.3561142E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9328217 magnetization 

  free energy =  -0.180997159135E+04  energy without entropy=  -0.180997159135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7999: real time      0.8057
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1809.97159135 eV

  energy  without entropy=    -1809.97159135  energy(sigma->0) =    -1809.97159135
 
 d Force =-0.9111406E-01[-0.147E+00,-0.353E-01]  d Energy =-0.9085835E-01-0.256E-03
 d Force =-0.6024073E-01[-0.378E+00, 0.257E+00]  d Ewald  =-0.6022768E-01-0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.923931    1.108839
  FORCE total and by dimension   19.205651    3.741233
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.971591  see above
  kinetic energy EKIN   =        11.741909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229682 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2600: real time      0.2755
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135926.88 KBytes
  max/ min on nodes  :       7005.32       4293.03

    ORTHCH:  cpu time      0.2905: real time      0.2927
     LOOP+:  cpu time     11.5656: real time     11.7223


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0918
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7234: real time      3.7544
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9123: real time      3.9448

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.9148265E-01  (-0.2278530E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9347973 magnetization 

  free energy =  -0.180988008835E+04  energy without entropy=  -0.180988008835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0202: real time      0.0202
    EDDIAG:  cpu time      0.2874: real time      0.2898
  RMM-DIIS:  cpu time      1.5172: real time      1.5319
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0397: real time      2.0586

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1449052E-02  (-0.1557536E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9345502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  0.6527

  free energy =  -0.180988153740E+04  energy without entropy=  -0.180988153740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.7323: real time      1.7479
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2469: real time      2.2665

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4172082E-03  (-0.4206886E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9344169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7000
  0.7000  0.7000

  free energy =  -0.180988195461E+04  energy without entropy=  -0.180988195461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2799: real time      0.2826
  RMM-DIIS:  cpu time      1.2067: real time      1.2174
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6443: real time      1.6590

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1767690E-04  (-0.4050648E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9344169 magnetization 

  free energy =  -0.180988197228E+04  energy without entropy=  -0.180988197228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8027: real time      0.8087
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.88197228 eV

  energy  without entropy=    -1809.88197228  energy(sigma->0) =    -1809.88197228
 
 d Force =-0.8985178E-01[-0.145E+00,-0.352E-01]  d Energy =-0.8961906E-01-0.233E-03
 d Force =-0.2606379E+00[-0.573E+00, 0.513E-01]  d Ewald  =-0.2606200E+00-0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: 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     3.939756    1.118311
  FORCE total and by dimension   19.369710    3.747087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.881972  see above
  kinetic energy EKIN   =        11.652353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229619 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2559: real time      0.2909
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135926.69 KBytes
  max/ min on nodes  :       7002.48       4294.07

    ORTHCH:  cpu time      0.2874: real time      0.2897
     LOOP+:  cpu time     11.6275: real time     11.7715


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.9682: real time      4.0018
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1305: real time      4.1656

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8543156E-01  (-0.2426656E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9362285 magnetization 

  free energy =  -0.180979652305E+04  energy without entropy=  -0.180979652305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2880: real time      0.2904
  RMM-DIIS:  cpu time      1.4659: real time      1.4786
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9891: real time      2.0063

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1362499E-02  (-0.1482385E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9361836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682

  free energy =  -0.180979788555E+04  energy without entropy=  -0.180979788555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.7297: real time      1.7448
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2448: real time      2.2639

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3836896E-03  (-0.3872285E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9362780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7506
  0.7506  0.7506

  free energy =  -0.180979826924E+04  energy without entropy=  -0.180979826924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0294: real time      0.0295
    EDDIAG:  cpu time      0.3572: real time      0.3601
  RMM-DIIS:  cpu time      1.1981: real time      1.2090
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7232: real time      1.7383

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.1547874E-04  (-0.3999080E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9362780 magnetization 

  free energy =  -0.180979828471E+04  energy without entropy=  -0.180979828471E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7978: real time      0.8037
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.79828471 eV

  energy  without entropy=    -1809.79828471  energy(sigma->0) =    -1809.79828471
 
 d Force =-0.8394879E-01[-0.137E+00,-0.304E-01]  d Energy =-0.8368757E-01-0.261E-03
 d Force =-0.4404560E+00[-0.746E+00,-0.135E+00]  d Ewald  =-0.4404471E+00-0.890E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.1069


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.916665    1.127108
  FORCE total and by dimension   19.522079    3.712853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.798285  see above
  kinetic energy EKIN   =        11.568701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229583 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2564: real time      0.2901
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135928.90 KBytes
  max/ min on nodes  :       7001.29       4292.77

    ORTHCH:  cpu time      0.2859: real time      0.2881
     LOOP+:  cpu time     11.8694: real time     12.0165


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8444: real time      3.8766
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0059: real time      4.0395

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7490143E-01  (-0.2532555E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9379709 magnetization 

  free energy =  -0.180972336780E+04  energy without entropy=  -0.180972336780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2919: real time      0.2943
  RMM-DIIS:  cpu time      1.4684: real time      1.4814
    ORTHCH:  cpu time      0.0695: real time      0.0700
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9953: real time      2.0124

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1355910E-02  (-0.1471055E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9377702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738

  free energy =  -0.180972472371E+04  energy without entropy=  -0.180972472371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.3343: real time      0.3378
  RMM-DIIS:  cpu time      1.7724: real time      1.7925
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3400: real time      2.3655

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3724814E-03  (-0.3733618E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9376913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  0.7294  0.7294

  free energy =  -0.180972509619E+04  energy without entropy=  -0.180972509619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0920
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.1964: real time      1.2074
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6603: real time      1.6751

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1633077E-04  (-0.3904593E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9376913 magnetization 

  free energy =  -0.180972511252E+04  energy without entropy=  -0.180972511252E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8022: real time      0.8083
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.72511252 eV

  energy  without entropy=    -1809.72511252  energy(sigma->0) =    -1809.72511252
 
 d Force =-0.7336057E-01[-0.126E+00,-0.210E-01]  d Energy =-0.7317219E-01-0.188E-03
 d Force =-0.5945160E+00[-0.892E+00,-0.297E+00]  d Ewald  =-0.5944993E+00-0.167E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.1041


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.861503    1.134938
  FORCE total and by dimension   19.657707    3.644124
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.725113  see above
  kinetic energy EKIN   =        11.495626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229487 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2796: real time      0.3196
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135926.18 KBytes
  max/ min on nodes  :       6999.92       4292.84

    ORTHCH:  cpu time      0.2979: real time      0.3005
     LOOP+:  cpu time     11.8207: real time     11.9784


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7126: real time      3.7450
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.8770: real time      3.9109

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5991448E-01  (-0.2093960E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9392301 magnetization 

  free energy =  -0.180966518172E+04  energy without entropy=  -0.180966518172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2925: real time      0.2948
  RMM-DIIS:  cpu time      1.4688: real time      1.4826
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9966: real time      2.0144

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1427849E-02  (-0.1526671E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9392077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6388
  0.6388

  free energy =  -0.180966660957E+04  energy without entropy=  -0.180966660957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.3270: real time      0.3294
  RMM-DIIS:  cpu time      1.7338: real time      1.7493
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2935: real time      2.3133

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3981867E-03  (-0.4007003E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9392777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  0.7115  0.7115

  free energy =  -0.180966700775E+04  energy without entropy=  -0.180966700775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0708
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2848: real time      0.2872
  RMM-DIIS:  cpu time      1.1696: real time      1.1801
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6111: real time      1.6296

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.2036431E-04  (-0.3942864E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9392777 magnetization 

  free energy =  -0.180966702812E+04  energy without entropy=  -0.180966702812E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.7981: real time      0.8039
    FORCOR:  cpu time      0.1264: real time      0.1270
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.66702812 eV

  energy  without entropy=    -1809.66702812  energy(sigma->0) =    -1809.66702812
 
 d Force =-0.5829001E-01[-0.110E+00,-0.697E-02]  d Energy =-0.5808441E-01-0.206E-03
 d Force =-0.7191489E+00[-0.101E+01,-0.430E+00]  d Ewald  =-0.7191386E+00-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0961


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.775660    1.141426
  FORCE total and by dimension   19.770085    3.542315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.667028  see above
  kinetic energy EKIN   =        11.437593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229435 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2570: real time      0.2762
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135921.95 KBytes
  max/ min on nodes  :       6998.29       4296.87

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.5857: real time     11.7149


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time      3.7888: real time      3.8200
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.9534: real time      3.9861

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4076856E-01  (-0.2480006E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9409392 magnetization 

  free energy =  -0.180962623919E+04  energy without entropy=  -0.180962623919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0704
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.4617: real time      1.4744
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9896: real time      2.0064

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1385529E-02  (-0.1487393E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9405039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.6856

  free energy =  -0.180962762472E+04  energy without entropy=  -0.180962762472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2853: real time      0.2877
  RMM-DIIS:  cpu time      1.7710: real time      1.7864
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2902: real time      2.3097

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3827240E-03  (-0.3811452E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9402508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193  0.7193

  free energy =  -0.180962800745E+04  energy without entropy=  -0.180962800745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2823: real time      0.2850
  RMM-DIIS:  cpu time      1.1886: real time      1.1994
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6425

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.1956875E-04  (-0.3920328E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9402508 magnetization 

  free energy =  -0.180962802702E+04  energy without entropy=  -0.180962802702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0751
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8022: real time      0.8084
    FORCOR:  cpu time      0.1229: real time      0.1236
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.62802702 eV

  energy  without entropy=    -1809.62802702  energy(sigma->0) =    -1809.62802702
 
 d Force =-0.3920955E-01[-0.896E-01, 0.112E-01]  d Energy =-0.3900110E-01-0.208E-03
 d Force =-0.8123745E+00[-0.109E+01,-0.532E+00]  d Ewald  =-0.8123682E+00-0.628E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: 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     3.664991    1.146083
  FORCE total and by dimension   19.850737    3.412509
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.628027  see above
  kinetic energy EKIN   =        11.398596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229431 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2551: real time      0.2729
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135912.74 KBytes
  max/ min on nodes  :       6995.64       4294.64

    ORTHCH:  cpu time      0.2841: real time      0.2864
     LOOP+:  cpu time     11.6497: real time     11.7856


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6924: real time      3.7240
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0770: real time      0.0775
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8591: real time      3.8924

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1859327E-01  (-0.1921989E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9411907 magnetization 

  free energy =  -0.180960941417E+04  energy without entropy=  -0.180960941417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2880: real time      0.2903
  RMM-DIIS:  cpu time      1.4778: real time      1.4908
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9980: real time      2.0152

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1496858E-02  (-0.1578736E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9411059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299

  free energy =  -0.180961091103E+04  energy without entropy=  -0.180961091103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3542: real time      0.3623
  RMM-DIIS:  cpu time      1.7373: real time      1.7526
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3249: real time      2.3501

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4203103E-03  (-0.4226794E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9411072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825  0.6825

  free energy =  -0.180961133134E+04  energy without entropy=  -0.180961133134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.2056: real time      1.2166
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6449: real time      1.6595

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2547006E-04  (-0.4097128E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9411072 magnetization 

  free energy =  -0.180961135681E+04  energy without entropy=  -0.180961135681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0749
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7984: real time      0.8043
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.61135681 eV

  energy  without entropy=    -1809.61135681  energy(sigma->0) =    -1809.61135681
 
 d Force =-0.1683588E-01[-0.666E-01, 0.329E-01]  d Energy =-0.1667020E-01-0.166E-03
 d Force =-0.8738967E+00[-0.115E+01,-0.602E+00]  d Ewald  =-0.8739025E+00 0.586E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.1008


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.534201    1.148579
  FORCE total and by dimension   19.893968    3.259534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.611357  see above
  kinetic energy EKIN   =        11.381909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229448 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2541: real time      0.2903
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135931.46 KBytes
  max/ min on nodes  :       6992.41       4296.62

    ORTHCH:  cpu time      0.2868: real time      0.2889
     LOOP+:  cpu time     11.6061: real time     11.7567


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.8770: real time      3.9107
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0421: real time      4.0775

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6406233E-02  (-0.2623675E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9415116 magnetization 

  free energy =  -0.180961773758E+04  energy without entropy=  -0.180961773758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0689
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2906: real time      0.2931
  RMM-DIIS:  cpu time      1.4577: real time      1.4706
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9822: real time      2.0003

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1401711E-02  (-0.1495700E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9414811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.180961913929E+04  energy without entropy=  -0.180961913929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.7301: real time      1.7455
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2441: real time      2.2635

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3922224E-03  (-0.3920899E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9414339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7047
  0.7047  0.7047

  free energy =  -0.180961953151E+04  energy without entropy=  -0.180961953151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.2122: real time      1.2232
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6508: real time      1.6655

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.1906454E-04  (-0.3842944E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9414339 magnetization 

  free energy =  -0.180961955057E+04  energy without entropy=  -0.180961955057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.8014: real time      0.8077
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.61955057 eV

  energy  without entropy=    -1809.61955057  energy(sigma->0) =    -1809.61955057
 
 d Force = 0.8004516E-02[-0.412E-01, 0.572E-01]  d Energy = 0.8193761E-02-0.189E-03
 d Force =-0.9053055E+00[-0.117E+01,-0.641E+00]  d Ewald  =-0.9053053E+00-0.199E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: 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     3.443048    1.148819
  FORCE total and by dimension   19.898130    3.230839
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.619551  see above
  kinetic energy EKIN   =        11.389986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229564 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2556: real time      0.2941
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135937.29 KBytes
  max/ min on nodes  :       6993.95       4295.12

    ORTHCH:  cpu time      0.2864: real time      0.2885
     LOOP+:  cpu time     11.7030: real time     11.8620


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.8460: real time      3.8778
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.0103: real time      4.0437

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3254195E-01  (-0.2289211E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9413196 magnetization 

  free energy =  -0.180965207346E+04  energy without entropy=  -0.180965207346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2922: real time      0.2947
  RMM-DIIS:  cpu time      1.4684: real time      1.4813
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9951: real time      2.0121

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1343373E-02  (-0.1428092E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9415138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292

  free energy =  -0.180965341683E+04  energy without entropy=  -0.180965341683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.7745: real time      1.8004
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2930: real time      2.3230

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3798263E-03  (-0.3819321E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9415967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039  0.7039

  free energy =  -0.180965379666E+04  energy without entropy=  -0.180965379666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0663
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2827: real time      0.2852
  RMM-DIIS:  cpu time      1.1623: real time      1.1728
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6006: real time      1.6150

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.1970273E-04  (-0.3614275E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9415967 magnetization 

  free energy =  -0.180965381636E+04  energy without entropy=  -0.180965381636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7985: real time      0.8044
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.65381636 eV

  energy  without entropy=    -1809.65381636  energy(sigma->0) =    -1809.65381636
 
 d Force = 0.3410793E-01[-0.149E-01, 0.832E-01]  d Energy = 0.3426578E-01-0.158E-03
 d Force =-0.9098137E+00[-0.117E+01,-0.652E+00]  d Ewald  =-0.9098208E+00 0.708E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     3.486064    1.146460
  FORCE total and by dimension   19.857267    3.280153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.653816  see above
  kinetic energy EKIN   =        11.424081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.229736 eV

  maximum distance moved by ions :      0.99E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   298.387
 mean temperature <T/S>/<1/S>  :   298.387

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2666: real time      0.3075
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135945.54 KBytes
  max/ min on nodes  :       6995.73       4293.75

    ORTHCH:  cpu time      0.2873: real time      0.2896
     LOOP+:  cpu time     11.7210: real time     11.8846


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7620: real time      3.7928
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9290: real time      3.9612

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5854958E-01  (-0.2687032E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9413000 magnetization 

  free energy =  -0.180971234623E+04  energy without entropy=  -0.180971234623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2902: real time      0.2925
  RMM-DIIS:  cpu time      1.4638: real time      1.4770
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9859: real time      2.0031

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1342696E-02  (-0.1443746E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9412088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632

  free energy =  -0.180971368893E+04  energy without entropy=  -0.180971368893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.7926: real time      1.8080
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3088: real time      2.3282

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3629335E-03  (-0.3634529E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9410828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015  0.7015

  free energy =  -0.180971405186E+04  energy without entropy=  -0.180971405186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2844: real time      0.2868
  RMM-DIIS:  cpu time      1.1965: real time      1.2073
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6378: real time      1.6523

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.1677985E-04  (-0.3747375E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9410828 magnetization 

  free energy =  -0.180971406864E+04  energy without entropy=  -0.180971406864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0754
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8019: real time      0.8078
    FORCOR:  cpu time      0.1237: real time      0.1242
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1809.71406864 eV

  energy  without entropy=    -1809.71406864  energy(sigma->0) =    -1809.71406864
 
 d Force = 0.6006913E-01[ 0.109E-01, 0.109E+00]  d Energy = 0.6025228E-01-0.183E-03
 d Force =-0.8919169E+00[-0.114E+01,-0.639E+00]  d Ewald  =-0.8919210E+00 0.409E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.481825    1.141439
  FORCE total and by dimension   19.770305    3.286706
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.714069  see above
  kinetic energy EKIN   =        11.484043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.230026 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2543: real time      0.2732
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135944.84 KBytes
  max/ min on nodes  :       6992.28       4295.97

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.6592: real time     11.7802


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7415: real time      3.7729
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9064: real time      3.9392

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8255995E-01  (-0.1796321E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9397311 magnetization 

  free energy =  -0.180979661181E+04  energy without entropy=  -0.180979661181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1165: real time      0.1173
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2928: real time      0.2952
  RMM-DIIS:  cpu time      1.4934: real time      1.5065
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0704: real time      2.0876

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) :-0.1466038E-02  (-0.1555653E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9401998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208

  free energy =  -0.180979807785E+04  energy without entropy=  -0.180979807785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2797: real time      0.2821
  RMM-DIIS:  cpu time      1.7435: real time      1.7588
    ORTHCH:  cpu time      0.1430: real time      0.1437
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.0790: real time      0.0795
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3381: real time      2.3578

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3939926E-03  (-0.3964232E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9403635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  0.7224  0.7224

  free energy =  -0.180979847184E+04  energy without entropy=  -0.180979847184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.3142: real time      0.3167
  RMM-DIIS:  cpu time      1.1910: real time      1.2013
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6617: real time      1.6761

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.2496469E-04  (-0.3951401E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9403635 magnetization 

  free energy =  -0.180979849681E+04  energy without entropy=  -0.180979849681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7975: real time      0.8033
    FORCOR:  cpu time      0.1238: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.79849681 eV

  energy  without entropy=    -1809.79849681  energy(sigma->0) =    -1809.79849681
 
 d Force = 0.8426959E-01[ 0.343E-01, 0.134E+00]  d Energy = 0.8442817E-01-0.159E-03
 d Force =-0.8570974E+00[-0.111E+01,-0.608E+00]  d Ewald  =-0.8570965E+00-0.887E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.1092


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.432454    1.133831
  FORCE total and by dimension   19.638534    3.251634
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.798497  see above
  kinetic energy EKIN   =        11.568112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.230384 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.2607: real time      0.2968
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135934.20 KBytes
  max/ min on nodes  :       6990.81       4296.51

    ORTHCH:  cpu time      0.2867: real time      0.2888
     LOOP+:  cpu time     11.7637: real time     11.9141


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0199: real time      0.0199
     EDDAV:  cpu time      3.7750: real time      3.8160
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9393: real time      3.9817

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1034941E+00  (-0.2257876E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9387251 magnetization 

  free energy =  -0.180990196593E+04  energy without entropy=  -0.180990196593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0683
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2887: real time      0.2910
  RMM-DIIS:  cpu time      1.4712: real time      1.4845
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9947: real time      2.0119

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1458449E-02  (-0.1569414E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9390526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7107
  0.7107

  free energy =  -0.180990342438E+04  energy without entropy=  -0.180990342438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2790: real time      0.2814
  RMM-DIIS:  cpu time      1.7898: real time      1.8053
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3028: real time      2.3223

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4127649E-03  (-0.4100861E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9390864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101  0.7101

  free energy =  -0.180990383714E+04  energy without entropy=  -0.180990383714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2786: real time      0.2809
  RMM-DIIS:  cpu time      1.1908: real time      1.2010
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6266: real time      1.6404

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2336711E-04  (-0.4067931E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9390864 magnetization 

  free energy =  -0.180990386051E+04  energy without entropy=  -0.180990386051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8018: real time      0.8077
    FORCOR:  cpu time      0.1247: real time      0.1253
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1809.90386051 eV

  energy  without entropy=    -1809.90386051  energy(sigma->0) =    -1809.90386051
 
 d Force = 0.1051770E+00[ 0.543E-01, 0.156E+00]  d Energy = 0.1053637E+00-0.187E-03
 d Force =-0.8113662E+00[-0.106E+01,-0.565E+00]  d Ewald  =-0.8113680E+00 0.179E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: 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     3.331290    1.123984
  FORCE total and by dimension   19.467971    3.168864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.903861  see above
  kinetic energy EKIN   =        11.673008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.230852 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2545: real time      0.2955
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135941.41 KBytes
  max/ min on nodes  :       6991.05       4299.04

    ORTHCH:  cpu time      0.2840: real time      0.2861
     LOOP+:  cpu time     11.6436: real time     11.8011


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7751: real time      3.8063
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9366: real time      3.9692

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1200153E+00  (-0.2428804E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9370163 magnetization 

  free energy =  -0.181002385241E+04  energy without entropy=  -0.181002385241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.4566: real time      1.4693
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9826: real time      1.9994

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1336742E-02  (-0.1392658E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9375284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717

  free energy =  -0.181002518916E+04  energy without entropy=  -0.181002518916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0692
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.7416: real time      1.7573
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2600: real time      2.2809

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3585534E-03  (-0.3560733E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9376817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528  0.6528

  free energy =  -0.181002554771E+04  energy without entropy=  -0.181002554771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.2160: real time      1.2269
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6556: real time      1.6702

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2685595E-04  (-0.3664352E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9376817 magnetization 

  free energy =  -0.181002557457E+04  energy without entropy=  -0.181002557457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0585: real time      0.0588
    FORNL :  cpu time      0.8995: real time      0.9058
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.02557457 eV

  energy  without entropy=    -1810.02557457  energy(sigma->0) =    -1810.02557457
 
 d Force = 0.1215408E+00[ 0.693E-01, 0.174E+00]  d Energy = 0.1217141E+00-0.173E-03
 d Force =-0.7606243E+00[-0.101E+01,-0.515E+00]  d Ewald  =-0.7606146E+00-0.975E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.180192    1.112359
  FORCE total and by dimension   19.266631    3.040186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.025575  see above
  kinetic energy EKIN   =        11.794205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.231370 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2604: real time      0.2770
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135951.06 KBytes
  max/ min on nodes  :       6991.48       4298.96

    ORTHCH:  cpu time      0.2853: real time      0.2875
     LOOP+:  cpu time     11.7324: real time     11.8493


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0672
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7696: real time      3.8006
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9329: real time      3.9655

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1308875E+00  (-0.2239090E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9350653 magnetization 

  free energy =  -0.181015643520E+04  energy without entropy=  -0.181015643520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2905: real time      0.2929
  RMM-DIIS:  cpu time      1.4586: real time      1.4716
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9849: real time      2.0019

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1303119E-02  (-0.1388117E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9355836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.181015773832E+04  energy without entropy=  -0.181015773832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2835: real time      0.2859
  RMM-DIIS:  cpu time      1.7434: real time      1.7590
    ORTHCH:  cpu time      0.0787: real time      0.0793
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2682: real time      2.2882

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3497036E-03  (-0.3521232E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9357439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393  0.6393

  free energy =  -0.181015808802E+04  energy without entropy=  -0.181015808802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2825: real time      0.2850
  RMM-DIIS:  cpu time      1.1571: real time      1.1675
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5963: real time      1.6105

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.1766781E-04  (-0.3610454E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9357439 magnetization 

  free energy =  -0.181015810569E+04  energy without entropy=  -0.181015810569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8027: real time      0.8088
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.15810569 eV

  energy  without entropy=    -1810.15810569  energy(sigma->0) =    -1810.15810569
 
 d Force = 0.1323176E+00[ 0.786E-01, 0.186E+00]  d Energy = 0.1325311E+00-0.214E-03
 d Force =-0.7100742E+00[-0.956E+00,-0.465E+00]  d Ewald  =-0.7100611E+00-0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     2.983733    1.099906
  FORCE total and by dimension   19.050929    2.870122
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.158106  see above
  kinetic energy EKIN   =        11.926143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.231963 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2548: real time      0.2914
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135958.12 KBytes
  max/ min on nodes  :       6990.95       4299.84

    ORTHCH:  cpu time      0.2861: real time      0.2882
     LOOP+:  cpu time     11.5643: real time     11.7112


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0683
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7160: real time      3.7699
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8803: real time      3.9358

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1348707E+00  (-0.1562562E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9326384 magnetization 

  free energy =  -0.181029295877E+04  energy without entropy=  -0.181029295877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1057: real time      0.1066
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2941: real time      0.2964
  RMM-DIIS:  cpu time      1.5217: real time      1.5355
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0896: real time      2.1076

 eigenvalue-minimisations  :  1557
 total energy-change (2. order) :-0.1611079E-02  (-0.1707009E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9335592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5808
  0.5808

  free energy =  -0.181029456984E+04  energy without entropy=  -0.181029456984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2836: real time      0.2858
  RMM-DIIS:  cpu time      1.7399: real time      1.7551
    ORTHCH:  cpu time      0.1131: real time      0.1140
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3012: real time      2.3209

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4220644E-03  (-0.4299874E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9338535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  0.7081  0.7081

  free energy =  -0.181029499191E+04  energy without entropy=  -0.181029499191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.1891: real time      1.1998
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6293: real time      1.6436

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.2520942E-04  (-0.4125130E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9338535 magnetization 

  free energy =  -0.181029501712E+04  energy without entropy=  -0.181029501712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7963: real time      0.8023
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.29501712 eV

  energy  without entropy=    -1810.29501712  energy(sigma->0) =    -1810.29501712
 
 d Force = 0.1367180E+00[ 0.811E-01, 0.192E+00]  d Energy = 0.1369114E+00-0.193E-03
 d Force =-0.6638029E+00[-0.910E+00,-0.417E+00]  d Ewald  =-0.6637841E+00-0.188E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.1026


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.748284    1.087060
  FORCE total and by dimension   18.828440    2.663880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.295017  see above
  kinetic energy EKIN   =        12.062470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.232547 eV

  maximum distance moved by ions :      0.74E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2608: real time      0.2985
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135968.87 KBytes
  max/ min on nodes  :       6991.66       4299.01

    ORTHCH:  cpu time      0.2825: real time      0.2847
     LOOP+:  cpu time     11.6810: real time     11.8513


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7349: real time      3.7663
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8991: real time      3.9320

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1328669E+00  (-0.2862184E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -31.9308580 magnetization 

  free energy =  -0.181042785882E+04  energy without entropy=  -0.181042785882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2932: real time      0.2956
  RMM-DIIS:  cpu time      1.5015: real time      1.5147
    ORTHCH:  cpu time      0.0708: real time      0.0714
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0276: real time      2.0450

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1558175E-02  (-0.1704634E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -31.9314052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941

  free energy =  -0.181042941699E+04  energy without entropy=  -0.181042941699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0926
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.7284: real time      1.7440
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2706: real time      2.2905

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4483127E-03  (-0.4505368E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -31.9315705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7145
  0.7145  0.7145

  free energy =  -0.181042986530E+04  energy without entropy=  -0.181042986530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2821: real time      0.2847
  RMM-DIIS:  cpu time      1.2519: real time      1.2640
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6905: real time      1.7063

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.1685026E-04  (-0.4375506E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -31.9315705 magnetization 

  free energy =  -0.181042988215E+04  energy without entropy=  -0.181042988215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      1.9496: real time      2.3769
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.42988215 eV

  energy  without entropy=    -1810.42988215  energy(sigma->0) =    -1810.42988215
 
 d Force = 0.1346790E+00[ 0.776E-01, 0.192E+00]  d Energy = 0.1348650E+00-0.186E-03
 d Force =-0.6245670E+00[-0.872E+00,-0.377E+00]  d Ewald  =-0.6245496E+00-0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.1008


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.685333    1.075021
  FORCE total and by dimension   18.619902    2.473080
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.429882  see above
  kinetic energy EKIN   =        12.196782
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.233100 eV

  maximum distance moved by ions :      0.77E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2577: real time      0.2931
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135967.84 KBytes
  max/ min on nodes  :       6992.20       4299.55

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     12.8210: real time     13.3893


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7514: real time      3.7836
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9137: real time      3.9475

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1249573E+00  (-0.2674196E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -31.9286342 magnetization 

  free energy =  -0.181055482263E+04  energy without entropy=  -0.181055482263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2921: real time      0.2966
  RMM-DIIS:  cpu time      1.4598: real time      1.4763
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9846: real time      2.0079

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1439833E-02  (-0.1520317E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -31.9292574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.6477

  free energy =  -0.181055626246E+04  energy without entropy=  -0.181055626246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3488: real time      0.3514
  RMM-DIIS:  cpu time      1.7258: real time      1.7415
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3080: real time      2.3282

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3819465E-03  (-0.3837970E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -31.9294899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6934
  0.6934  0.6934

  free energy =  -0.181055664441E+04  energy without entropy=  -0.181055664441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.1948: real time      1.2056
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6328: real time      1.6472

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2387720E-04  (-0.3947999E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -31.9294899 magnetization 

  free energy =  -0.181055666828E+04  energy without entropy=  -0.181055666828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7977: real time      0.8035
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.55666828 eV

  energy  without entropy=    -1810.55666828  energy(sigma->0) =    -1810.55666828
 
 d Force = 0.1265663E+00[ 0.678E-01, 0.185E+00]  d Energy = 0.1267861E+00-0.220E-03
 d Force =-0.5933639E+00[-0.842E+00,-0.345E+00]  d Ewald  =-0.5933363E+00-0.276E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: 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     2.646770    1.064361
  FORCE total and by dimension   18.435274    2.414956
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.556668  see above
  kinetic energy EKIN   =        12.323031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.233637 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2586: real time      0.2982
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135960.20 KBytes
  max/ min on nodes  :       6991.23       4299.61

    ORTHCH:  cpu time      0.2840: real time      0.2862
     LOOP+:  cpu time     11.6196: real time     11.7787


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9865: real time      4.0181
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1496: real time      4.1827

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1113185E+00  (-0.1725147E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -31.9266517 magnetization 

  free energy =  -0.181066796294E+04  energy without entropy=  -0.181066796294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2905: real time      0.2928
  RMM-DIIS:  cpu time      1.4906: real time      1.5036
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0134: real time      2.0306

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) :-0.1479774E-02  (-0.1603122E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -31.9269996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521

  free energy =  -0.181066944272E+04  energy without entropy=  -0.181066944272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0689
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2836: real time      0.2859
  RMM-DIIS:  cpu time      1.7407: real time      1.7558
    ORTHCH:  cpu time      0.0704: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2587: real time      2.2790

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4158721E-03  (-0.4247220E-03)
 number of electron    1200.0000042 magnetization 
 augmentation part      -31.9269825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560  0.6560

  free energy =  -0.181066985859E+04  energy without entropy=  -0.181066985859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2830: real time      0.2852
  RMM-DIIS:  cpu time      1.2020: real time      1.2124
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6423: real time      1.6562

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1686600E-04  (-0.3841500E-04)
 number of electron    1200.0000042 magnetization 
 augmentation part      -31.9269825 magnetization 

  free energy =  -0.181066987546E+04  energy without entropy=  -0.181066987546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0695: real time      0.0699
    FORNL :  cpu time      1.0491: real time      1.0559
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.66987546 eV

  energy  without entropy=    -1810.66987546  energy(sigma->0) =    -1810.66987546
 
 d Force = 0.1130487E+00[ 0.531E-01, 0.173E+00]  d Energy = 0.1132072E+00-0.158E-03
 d Force =-0.5695739E+00[-0.819E+00,-0.320E+00]  d Ewald  =-0.5695449E+00-0.290E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0949


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.599041    1.055932
  FORCE total and by dimension   18.289281    2.355061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.669875  see above
  kinetic energy EKIN   =        12.435836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234039 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2572: real time      0.2723
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135970.47 KBytes
  max/ min on nodes  :       6991.02       4299.57

    ORTHCH:  cpu time      0.4268: real time      0.4295
     LOOP+:  cpu time     12.2615: real time     12.3832


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0687
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      5.3767: real time      5.4138
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.5426: real time      5.5813

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.9341880E-01  (-0.3518872E-02)
 number of electron    1200.0000041 magnetization 
 augmentation part      -31.9243948 magnetization 

  free energy =  -0.181076327740E+04  energy without entropy=  -0.181076327740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.5612: real time      1.5840
    ORTHCH:  cpu time      0.0733: real time      0.0738
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0803: real time      0.0808
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0939: real time      2.1208

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1685069E-02  (-0.1790693E-02)
 number of electron    1200.0000041 magnetization 
 augmentation part      -31.9248561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.181076496246E+04  energy without entropy=  -0.181076496246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2834: real time      0.2859
  RMM-DIIS:  cpu time      1.7156: real time      1.7301
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2333: real time      2.2520

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4347163E-03  (-0.4338451E-03)
 number of electron    1200.0000041 magnetization 
 augmentation part      -31.9250071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098  0.7098

  free energy =  -0.181076539718E+04  energy without entropy=  -0.181076539718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.2314: real time      1.2427
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6708: real time      1.6857

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2711355E-04  (-0.4865589E-04)
 number of electron    1200.0000041 magnetization 
 augmentation part      -31.9250071 magnetization 

  free energy =  -0.181076542429E+04  energy without entropy=  -0.181076542429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8475: real time      0.8589
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0608: real time      0.0611
    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  =     -1810.76542429 eV

  energy  without entropy=    -1810.76542429  energy(sigma->0) =    -1810.76542429
 
 d Force = 0.9528629E-01[ 0.343E-01, 0.156E+00]  d Energy = 0.9554884E-01-0.263E-03
 d Force =-0.5513679E+00[-0.801E+00,-0.302E+00]  d Ewald  =-0.5513396E+00-0.283E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.1008


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.540757    1.050094
  FORCE total and by dimension   18.188158    2.332408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.765424  see above
  kinetic energy EKIN   =        12.530968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234457 eV

  maximum distance moved by ions :      0.94E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   310.473
 mean temperature <T/S>/<1/S>  :   310.473

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2658: real time      0.3042
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135966.57 KBytes
  max/ min on nodes  :       6989.23       4300.41

    ORTHCH:  cpu time      0.2877: real time      0.2900
     LOOP+:  cpu time     13.3807: real time     13.5477


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.7179: real time      3.7493
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8807: real time      3.9135

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7320021E-01  (-0.1457186E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9230434 magnetization 

  free energy =  -0.181083859739E+04  energy without entropy=  -0.181083859739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0910
    SETDIJ:  cpu time      0.0206: real time      0.0207
    EDDIAG:  cpu time      0.2913: real time      0.2937
  RMM-DIIS:  cpu time      1.5383: real time      1.5514
    ORTHCH:  cpu time      0.0692: real time      0.0696
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0877: real time      2.1051

 eigenvalue-minimisations  :  1535
 total energy-change (2. order) :-0.1494438E-02  (-0.1618302E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9230005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.181084009182E+04  energy without entropy=  -0.181084009182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2822: real time      0.2846
  RMM-DIIS:  cpu time      1.7332: real time      1.7486
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2488: real time      2.2684

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4391516E-03  (-0.4496755E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9228184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864  0.6864

  free energy =  -0.181084053098E+04  energy without entropy=  -0.181084053098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.1802: real time      1.1905
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6175: real time      1.6314

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.1800327E-04  (-0.4048923E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9228184 magnetization 

  free energy =  -0.181084054898E+04  energy without entropy=  -0.181084054898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7996: real time      0.8056
    FORCOR:  cpu time      0.1353: real time      0.1360
    FORHAR:  cpu time      0.0871: real time      0.0874
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.84054898 eV

  energy  without entropy=    -1810.84054898  energy(sigma->0) =    -1810.84054898
 
 d Force = 0.7490256E-01[ 0.136E-01, 0.136E+00]  d Energy = 0.7512468E-01-0.222E-03
 d Force =-0.5358733E+00[-0.784E+00,-0.288E+00]  d Ewald  =-0.5358371E+00-0.362E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: 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     2.507303    1.046956
  FORCE total and by dimension   18.133814    2.344508
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.840549  see above
  kinetic energy EKIN   =        12.605809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234740 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2567: real time      0.2769
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135974.90 KBytes
  max/ min on nodes  :       6988.93       4300.21

    ORTHCH:  cpu time      0.2859: real time      0.2883
     LOOP+:  cpu time     11.6788: real time     11.8021


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8250: real time      3.8561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0735: real time      0.0740
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9874: real time      4.0200

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5162651E-01  (-0.3204586E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9206429 magnetization 

  free energy =  -0.181089215748E+04  energy without entropy=  -0.181089215748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1029
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2880: real time      0.2903
  RMM-DIIS:  cpu time      1.4630: real time      1.4765
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0820: real time      0.0825
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0279: real time      2.0455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1615463E-02  (-0.1747102E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9209449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.181089377294E+04  energy without entropy=  -0.181089377294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1063: real time      0.1071
    SETDIJ:  cpu time      0.0254: real time      0.0255
    EDDIAG:  cpu time      0.3386: real time      0.3410
  RMM-DIIS:  cpu time      1.7329: real time      1.7479
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3511: real time      2.3703

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4372243E-03  (-0.4383796E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9210394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222  0.7222

  free energy =  -0.181089421017E+04  energy without entropy=  -0.181089421017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.2290: real time      1.2402
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6669: real time      1.6816

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2051535E-04  (-0.4623175E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9210394 magnetization 

  free energy =  -0.181089423068E+04  energy without entropy=  -0.181089423068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0754
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7981: real time      0.8038
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.89423068 eV

  energy  without entropy=    -1810.89423068  energy(sigma->0) =    -1810.89423068
 
 d Force = 0.5343258E-01[-0.818E-02, 0.115E+00]  d Energy = 0.5368171E-01-0.249E-03
 d Force =-0.5196793E+00[-0.766E+00,-0.274E+00]  d Ewald  =-0.5196360E+00-0.433E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.552938    1.046575
  FORCE total and by dimension   18.127206    2.368455
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.894231  see above
  kinetic energy EKIN   =        12.659275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234955 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2584: real time      0.2760
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135960.11 KBytes
  max/ min on nodes  :       6991.80       4301.08

    ORTHCH:  cpu time      0.3137: real time      0.3162
     LOOP+:  cpu time     11.8581: real time     11.9756


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6475: real time      3.6776
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8093: real time      3.8409

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3073264E-01  (-0.2154429E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9192624 magnetization 

  free energy =  -0.181092494281E+04  energy without entropy=  -0.181092494281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2920: real time      0.2944
  RMM-DIIS:  cpu time      1.5069: real time      1.5223
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0316: real time      2.0511

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1323689E-02  (-0.1422681E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9192040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6546
  0.6546

  free energy =  -0.181092626650E+04  energy without entropy=  -0.181092626650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.7100: real time      1.7252
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.2251: real time      2.2443

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3557975E-03  (-0.3585167E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9191848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965  0.6965

  free energy =  -0.181092662229E+04  energy without entropy=  -0.181092662229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.1956: real time      1.2070
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6346: real time      1.6494

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.1949830E-04  (-0.3829836E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9191848 magnetization 

  free energy =  -0.181092664179E+04  energy without entropy=  -0.181092664179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8028: real time      0.8088
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.92664179 eV

  energy  without entropy=    -1810.92664179  energy(sigma->0) =    -1810.92664179
 
 d Force = 0.3217004E-01[-0.292E-01, 0.935E-01]  d Energy = 0.3241111E-01-0.241E-03
 d Force =-0.4993352E+00[-0.742E+00,-0.256E+00]  d Ewald  =-0.4992824E+00-0.528E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0999


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.575504    1.048856
  FORCE total and by dimension   18.166719    2.373193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.926642  see above
  kinetic energy EKIN   =        12.691568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235073 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2540: real time      0.2885
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135970.32 KBytes
  max/ min on nodes  :       6990.06       4298.66

    ORTHCH:  cpu time      0.3371: real time      0.3395
     LOOP+:  cpu time     11.5342: real time     11.6778


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0192
     EDDAV:  cpu time      3.7742: real time      3.8079
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9378: real time      3.9730

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1107561E-01  (-0.1498378E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9171508 magnetization 

  free energy =  -0.181093769791E+04  energy without entropy=  -0.181093769791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0201: real time      0.0203
    EDDIAG:  cpu time      0.2939: real time      0.2962
  RMM-DIIS:  cpu time      1.4797: real time      1.4925
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0092: real time      2.0262

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1451790E-02  (-0.1562630E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9174833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514

  free energy =  -0.181093914970E+04  energy without entropy=  -0.181093914970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0688
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.7373: real time      1.7526
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2534: real time      2.2740

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4087392E-03  (-0.4159566E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9176387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406  0.6406

  free energy =  -0.181093955844E+04  energy without entropy=  -0.181093955844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3627: real time      0.3653
  RMM-DIIS:  cpu time      1.1820: real time      1.1925
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7021: real time      1.7166

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.1943076E-04  (-0.3806335E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9176387 magnetization 

  free energy =  -0.181093957787E+04  energy without entropy=  -0.181093957787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7931: real time      0.7989
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0609
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.93957787 eV

  energy  without entropy=    -1810.93957787  energy(sigma->0) =    -1810.93957787
 
 d Force = 0.1264996E-01[-0.482E-01, 0.735E-01]  d Energy = 0.1293608E-01-0.286E-03
 d Force =-0.4716826E+00[-0.711E+00,-0.233E+00]  d Ewald  =-0.4716197E+00-0.629E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.583290    1.053484
  FORCE total and by dimension   18.246878    2.351226
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.939578  see above
  kinetic energy EKIN   =        12.704419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235159 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2605: real time      0.2771
    FEWALD:  cpu time      0.0106: real time      0.0108

 real space projection operators:
  total allocation   :     135969.89 KBytes
  max/ min on nodes  :       6990.91       4298.10

    ORTHCH:  cpu time      0.2878: real time      0.2899
     LOOP+:  cpu time     11.6834: real time     11.8029


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.8685: real time      3.9001
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0742: real time      0.0748
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.0305: real time      4.0637

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5576263E-02  (-0.2319215E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9163514 magnetization 

  free energy =  -0.181093398217E+04  energy without entropy=  -0.181093398217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0684
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2935: real time      0.2959
  RMM-DIIS:  cpu time      1.4673: real time      1.4800
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9963: real time      2.0131

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1448904E-02  (-0.1535451E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9161952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  0.6310

  free energy =  -0.181093543108E+04  energy without entropy=  -0.181093543108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3355: real time      0.3386
  RMM-DIIS:  cpu time      1.7290: real time      1.7440
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2985: real time      2.3184

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3993211E-03  (-0.4033844E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9161572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6700
  0.6700  0.6700

  free energy =  -0.181093583040E+04  energy without entropy=  -0.181093583040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2846: real time      0.2873
  RMM-DIIS:  cpu time      1.2212: real time      1.2322
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6640: real time      1.6790

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1980201E-04  (-0.4014030E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9161572 magnetization 

  free energy =  -0.181093585020E+04  energy without entropy=  -0.181093585020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8012: real time      0.8073
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.93585020 eV

  energy  without entropy=    -1810.93585020  energy(sigma->0) =    -1810.93585020
 
 d Force =-0.4043410E-02[-0.642E-01, 0.561E-01]  d Energy =-0.3727666E-02-0.316E-03
 d Force =-0.4342086E+00[-0.668E+00,-0.200E+00]  d Ewald  =-0.4341437E+00-0.649E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1219: real time      0.1302


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.576467    1.059885
  FORCE total and by dimension   18.357743    2.307749
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.935850  see above
  kinetic energy EKIN   =        12.700638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235212 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2735: real time      0.3155
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135973.77 KBytes
  max/ min on nodes  :       6994.11       4301.04

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.8188: real time     11.9684


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.8565: real time      3.8900
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.0194: real time      4.0543

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1827373E-01  (-0.2050832E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9150864 magnetization 

  free energy =  -0.181091755667E+04  energy without entropy=  -0.181091755667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2907: real time      0.2931
  RMM-DIIS:  cpu time      1.4680: real time      1.4806
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9927: real time      2.0096

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1279721E-02  (-0.1401701E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9149877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626

  free energy =  -0.181091883639E+04  energy without entropy=  -0.181091883639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1083: real time      0.1092
    SETDIJ:  cpu time      0.0217: real time      0.0218
    EDDIAG:  cpu time      0.3320: real time      0.3345
  RMM-DIIS:  cpu time      1.7434: real time      1.7584
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3543: real time      2.3739

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3476072E-03  (-0.3535036E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9149686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6874
  0.6874  0.6874

  free energy =  -0.181091918400E+04  energy without entropy=  -0.181091918400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2805: real time      0.2828
  RMM-DIIS:  cpu time      1.1747: real time      1.1853
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6261

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.1237548E-04  (-0.3670000E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9149686 magnetization 

  free energy =  -0.181091919638E+04  energy without entropy=  -0.181091919638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7943: real time      0.8047
    FORCOR:  cpu time      0.1230: real time      0.1237
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.91919638 eV

  energy  without entropy=    -1810.91919638  energy(sigma->0) =    -1810.91919638
 
 d Force =-0.1694932E-01[-0.761E-01, 0.422E-01]  d Energy =-0.1665383E-01-0.295E-03
 d Force =-0.3853216E+00[-0.615E+00,-0.156E+00]  d Ewald  =-0.3852467E+00-0.749E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.1223


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.558698    1.067550
  FORCE total and by dimension   18.490503    2.238995
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.919196  see above
  kinetic energy EKIN   =        12.683994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235202 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2571: real time      0.2967
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135958.38 KBytes
  max/ min on nodes  :       6992.26       4300.14

    ORTHCH:  cpu time      0.3356: real time      0.3379
     LOOP+:  cpu time     11.8060: real time     11.9802


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.8011: real time      3.8325
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0763: real time      0.0768
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9645: real time      3.9974

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2661246E-01  (-0.1785246E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9138273 magnetization 

  free energy =  -0.181089257154E+04  energy without entropy=  -0.181089257154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0689
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2875: real time      0.2899
  RMM-DIIS:  cpu time      1.4628: real time      1.4755
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9869: real time      2.0038

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1249448E-02  (-0.1364607E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9136665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6267
  0.6267

  free energy =  -0.181089382099E+04  energy without entropy=  -0.181089382099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0913
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.7785: real time      1.7946
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3183: real time      2.3386

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3417749E-03  (-0.3505129E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9136649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  0.7190  0.7190

  free energy =  -0.181089416277E+04  energy without entropy=  -0.181089416277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.1668: real time      1.1818
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6058: real time      1.6245

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.9718489E-05  (-0.3658528E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9136649 magnetization 

  free energy =  -0.181089417248E+04  energy without entropy=  -0.181089417248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8027: real time      0.8087
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.89417248 eV

  energy  without entropy=    -1810.89417248  energy(sigma->0) =    -1810.89417248
 
 d Force =-0.2528894E-01[-0.833E-01, 0.327E-01]  d Energy =-0.2502389E-01-0.265E-03
 d Force =-0.3247064E+00[-0.549E+00,-0.100E+00]  d Ewald  =-0.3246262E+00-0.801E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0999


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.535608    1.075966
  FORCE total and by dimension   18.636280    2.152486
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.894172  see above
  kinetic energy EKIN   =        12.659036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235136 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2547: real time      0.2905
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135961.09 KBytes
  max/ min on nodes  :       6991.99       4300.44

    ORTHCH:  cpu time      0.2860: real time      0.2883
     LOOP+:  cpu time     11.6584: real time     11.8076


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8307: real time      3.8632
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9957: real time      4.0297

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3076689E-01  (-0.1704081E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9122553 magnetization 

  free energy =  -0.181086339587E+04  energy without entropy=  -0.181086339587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2912: real time      0.2935
  RMM-DIIS:  cpu time      1.5692: real time      1.5830
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0949: real time      2.1128

 eigenvalue-minimisations  :  1543
 total energy-change (2. order) :-0.1659668E-02  (-0.1789980E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9123812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601

  free energy =  -0.181086505554E+04  energy without entropy=  -0.181086505554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7373: real time      1.7536
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2516: real time      2.2719

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4458089E-03  (-0.4538214E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9125157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007  0.7007

  free energy =  -0.181086550135E+04  energy without entropy=  -0.181086550135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2826: real time      0.2853
  RMM-DIIS:  cpu time      1.1920: real time      1.2023
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6312: real time      1.6455

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2225884E-04  (-0.4312627E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9125157 magnetization 

  free energy =  -0.181086552361E+04  energy without entropy=  -0.181086552361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0544: real time      0.0546
    FORNL :  cpu time      0.7965: real time      0.8023
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.86552361 eV

  energy  without entropy=    -1810.86552361  energy(sigma->0) =    -1810.86552361
 
 d Force =-0.2884087E-01[-0.859E-01, 0.282E-01]  d Energy =-0.2864887E-01-0.192E-03
 d Force =-0.2531240E+00[-0.473E+00,-0.335E-01]  d Ewald  =-0.2530473E+00-0.767E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: 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     2.517095    1.084600
  FORCE total and by dimension   18.785821    2.046880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.865524  see above
  kinetic energy EKIN   =        12.630530
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234993 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2563: real time      0.2951
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135961.99 KBytes
  max/ min on nodes  :       6990.29       4299.97

    ORTHCH:  cpu time      0.2833: real time      0.2854
     LOOP+:  cpu time     11.7553: real time     11.9041


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.8601: real time      3.8914
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.0266: real time      4.0595

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2927095E-01  (-0.2661416E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9116718 magnetization 

  free energy =  -0.181083623040E+04  energy without entropy=  -0.181083623040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2906: real time      0.2931
  RMM-DIIS:  cpu time      1.4701: real time      1.4830
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9933: real time      2.0103

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1579962E-02  (-0.1667850E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9113927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.181083781036E+04  energy without entropy=  -0.181083781036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2814: real time      0.2836
  RMM-DIIS:  cpu time      1.7263: real time      1.7416
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2412: real time      2.2605

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4198586E-03  (-0.4222741E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9113282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402  0.6402

  free energy =  -0.181083823022E+04  energy without entropy=  -0.181083823022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0683
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2937: real time      0.2960
  RMM-DIIS:  cpu time      1.3152: real time      1.3265
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7668: real time      1.7825

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2305592E-04  (-0.4318169E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9113282 magnetization 

  free energy =  -0.181083825328E+04  energy without entropy=  -0.181083825328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8021: real time      0.8082
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.83825328 eV

  energy  without entropy=    -1810.83825328  energy(sigma->0) =    -1810.83825328
 
 d Force =-0.2750508E-01[-0.833E-01, 0.283E-01]  d Energy =-0.2727033E-01-0.235E-03
 d Force =-0.1726911E+00[-0.388E+00, 0.429E-01]  d Ewald  =-0.1726158E+00-0.753E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: 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     2.503880    1.093015
  FORCE total and by dimension   18.931582    2.143247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.838253  see above
  kinetic energy EKIN   =        12.603347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234906 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.2586: real time      0.2740
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135961.71 KBytes
  max/ min on nodes  :       6990.65       4298.00

    ORTHCH:  cpu time      0.2864: real time      0.2888
     LOOP+:  cpu time     11.8168: real time     11.9325


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7846: real time      3.8168
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9479: real time      3.9817

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2299605E-01  (-0.2529118E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -31.9102528 magnetization 

  free energy =  -0.181081523417E+04  energy without entropy=  -0.181081523417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2912: real time      0.2936
  RMM-DIIS:  cpu time      1.4594: real time      1.4727
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9836: real time      2.0010

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1492651E-02  (-0.1605457E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -31.9101590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.181081672682E+04  energy without entropy=  -0.181081672682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2827: real time      0.2851
  RMM-DIIS:  cpu time      1.7982: real time      1.8140
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3146: real time      2.3345

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4129891E-03  (-0.4151494E-03)
 number of electron    1199.9999950 magnetization 
 augmentation part      -31.9102106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771  0.6771

  free energy =  -0.181081713981E+04  energy without entropy=  -0.181081713981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.2056: real time      1.2166
    ORTHCH:  cpu time      0.0725: real time      0.0731
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6464: real time      1.6610

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.1737507E-04  (-0.4022551E-04)
 number of electron    1199.9999950 magnetization 
 augmentation part      -31.9102106 magnetization 

  free energy =  -0.181081715718E+04  energy without entropy=  -0.181081715718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0755
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7985: real time      0.8044
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.81715718 eV

  energy  without entropy=    -1810.81715718  energy(sigma->0) =    -1810.81715718
 
 d Force =-0.2133869E-01[-0.761E-01, 0.334E-01]  d Energy =-0.2109610E-01-0.243E-03
 d Force =-0.8669837E-01[-0.299E+00, 0.126E+00]  d Ewald  =-0.8662873E-01-0.696E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.1139


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.505962    1.100822
  FORCE total and by dimension   19.066801    2.251675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.817157  see above
  kinetic energy EKIN   =        12.582299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234859 eV

  maximum distance moved by ions :      0.78E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   327.359
 mean temperature <T/S>/<1/S>  :   327.359

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2666: real time      0.3042
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135952.23 KBytes
  max/ min on nodes  :       6990.55       4296.28

    ORTHCH:  cpu time      0.3311: real time      0.3337
     LOOP+:  cpu time     11.7302: real time     11.8915


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.6414: real time      3.6719
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8070: real time      3.8392

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1259121E-01  (-0.2728620E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -31.9088484 magnetization 

  free energy =  -0.181080454859E+04  energy without entropy=  -0.181080454859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2873: real time      0.2904
  RMM-DIIS:  cpu time      1.4751: real time      1.4877
    ORTHCH:  cpu time      0.0713: real time      0.0719
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9957: real time      2.0133

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1562137E-02  (-0.1716666E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -31.9087540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.181080611073E+04  energy without entropy=  -0.181080611073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.7668: real time      1.7822
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2861: real time      2.3056

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4435779E-03  (-0.4492839E-03)
 number of electron    1199.9999942 magnetization 
 augmentation part      -31.9088405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  0.7432  0.7432

  free energy =  -0.181080655431E+04  energy without entropy=  -0.181080655431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0913
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.2329: real time      1.2442
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6974: real time      1.7123

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.1225437E-04  (-0.4493210E-04)
 number of electron    1199.9999942 magnetization 
 augmentation part      -31.9088405 magnetization 

  free energy =  -0.181080656656E+04  energy without entropy=  -0.181080656656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0482: real time      0.0484
    FORNL :  cpu time      0.8037: real time      0.8097
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.80656656 eV

  energy  without entropy=    -1810.80656656  energy(sigma->0) =    -1810.80656656
 
 d Force =-0.1081906E-01[-0.646E-01, 0.429E-01]  d Energy =-0.1059062E-01-0.228E-03
 d Force = 0.7536389E-03[-0.210E+00, 0.212E+00]  d Ewald  = 0.8174065E-03-0.638E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.1140


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.598747    1.107407
  FORCE total and by dimension   19.180858    2.306128
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.806567  see above
  kinetic energy EKIN   =        12.571718
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234848 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2559: real time      0.2907
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135951.24 KBytes
  max/ min on nodes  :       6991.45       4296.62

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     11.5733: real time     11.7286


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0689
    SETDIJ:  cpu time      0.0191: real time      0.0193
     EDDAV:  cpu time      3.7648: real time      3.7975
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9311: real time      3.9654

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1552819E-02  (-0.2369230E-02)
 number of electron    1199.9999939 magnetization 
 augmentation part      -31.9069249 magnetization 

  free energy =  -0.181080810713E+04  energy without entropy=  -0.181080810713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0738
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2874: real time      0.2896
  RMM-DIIS:  cpu time      1.4717: real time      1.4846
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9939: real time      2.0168

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1453315E-02  (-0.1579413E-02)
 number of electron    1199.9999939 magnetization 
 augmentation part      -31.9071190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  0.6565

  free energy =  -0.181080956044E+04  energy without entropy=  -0.181080956044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.8039: real time      1.8196
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3204: real time      2.3402

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4286341E-03  (-0.4312417E-03)
 number of electron    1199.9999939 magnetization 
 augmentation part      -31.9073423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384  0.7384

  free energy =  -0.181080998908E+04  energy without entropy=  -0.181080998908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0908
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.1813: real time      1.1925
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6450: real time      1.6599

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.1675390E-04  (-0.4141696E-04)
 number of electron    1199.9999939 magnetization 
 augmentation part      -31.9073423 magnetization 

  free energy =  -0.181081000583E+04  energy without entropy=  -0.181081000583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      0.8916: real time      0.9016
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.81000583 eV

  energy  without entropy=    -1810.81000583  energy(sigma->0) =    -1810.81000583
 
 d Force = 0.3262471E-02[-0.499E-01, 0.564E-01]  d Energy = 0.3439268E-02-0.177E-03
 d Force = 0.8460233E-01[-0.126E+00, 0.295E+00]  d Ewald  = 0.8466009E-01-0.578E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     2.772982    1.112701
  FORCE total and by dimension   19.272545    2.304043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.810006  see above
  kinetic energy EKIN   =        12.575157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234849 eV

  maximum distance moved by ions :      0.76E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2574: real time      0.2925
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135959.32 KBytes
  max/ min on nodes  :       6991.88       4294.65

    ORTHCH:  cpu time      0.2866: real time      0.2887
     LOOP+:  cpu time     11.7678: real time     11.9242


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6342: real time      3.6680
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7987: real time      3.8340

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1828695E-01  (-0.2598349E-02)
 number of electron    1199.9999941 magnetization 
 augmentation part      -31.9056919 magnetization 

  free energy =  -0.181082827603E+04  energy without entropy=  -0.181082827603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2900: real time      0.2926
  RMM-DIIS:  cpu time      1.4717: real time      1.4845
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9948: real time      2.0128

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1441821E-02  (-0.1558599E-02)
 number of electron    1199.9999941 magnetization 
 augmentation part      -31.9057165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613

  free energy =  -0.181082971785E+04  energy without entropy=  -0.181082971785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.3462: real time      0.3489
  RMM-DIIS:  cpu time      1.7383: real time      1.7536
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3187: real time      2.3384

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3959585E-03  (-0.3985105E-03)
 number of electron    1199.9999941 magnetization 
 augmentation part      -31.9058351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.181083011381E+04  energy without entropy=  -0.181083011381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2799: real time      0.2823
  RMM-DIIS:  cpu time      1.2150: real time      1.2258
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6520: real time      1.6665

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.1686679E-04  (-0.4241114E-04)
 number of electron    1199.9999941 magnetization 
 augmentation part      -31.9058351 magnetization 

  free energy =  -0.181083013068E+04  energy without entropy=  -0.181083013068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8013: real time      0.8080
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.83013068 eV

  energy  without entropy=    -1810.83013068  energy(sigma->0) =    -1810.83013068
 
 d Force = 0.1994557E-01[-0.326E-01, 0.725E-01]  d Energy = 0.2012485E-01-0.179E-03
 d Force = 0.1594227E+00[-0.527E-01, 0.372E+00]  d Ewald  = 0.1594704E+00-0.477E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: 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     2.912856    1.116039
  FORCE total and by dimension   19.330354    2.386939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.830131  see above
  kinetic energy EKIN   =        12.595200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.234931 eV

  maximum distance moved by ions :      0.77E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2578: real time      0.2925
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135960.57 KBytes
  max/ min on nodes  :       6990.23       4293.24

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     11.5529: real time     11.6990


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.9141: real time      3.9465
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0780: real time      4.1118

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3675795E-01  (-0.1766231E-02)
 number of electron    1199.9999948 magnetization 
 augmentation part      -31.9034990 magnetization 

  free energy =  -0.181086687176E+04  energy without entropy=  -0.181086687176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2921: real time      0.2944
  RMM-DIIS:  cpu time      1.4651: real time      1.4776
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9891: real time      2.0057

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1153469E-02  (-0.1237979E-02)
 number of electron    1199.9999948 magnetization 
 augmentation part      -31.9037889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.181086802523E+04  energy without entropy=  -0.181086802523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.7431: real time      1.7580
    ORTHCH:  cpu time      0.0710: real time      0.0717
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2603: real time      2.2795

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3379834E-03  (-0.3395683E-03)
 number of electron    1199.9999948 magnetization 
 augmentation part      -31.9040340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838  0.6838

  free energy =  -0.181086836322E+04  energy without entropy=  -0.181086836322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0200: real time      0.0202
    EDDIAG:  cpu time      0.2836: real time      0.2859
  RMM-DIIS:  cpu time      1.1383: real time      1.1485
    ORTHCH:  cpu time      0.1518: real time      0.1525
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6608: real time      1.6748

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.1564765E-04  (-0.3278568E-04)
 number of electron    1199.9999948 magnetization 
 augmentation part      -31.9040340 magnetization 

  free energy =  -0.181086837886E+04  energy without entropy=  -0.181086837886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0759: real time      0.0765
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7977: real time      0.8043
    FORCOR:  cpu time      0.1242: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0607
    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  =     -1810.86837886 eV

  energy  without entropy=    -1810.86837886  energy(sigma->0) =    -1810.86837886
 
 d Force = 0.3812548E-01[-0.143E-01, 0.905E-01]  d Energy = 0.3824818E-01-0.123E-03
 d Force = 0.2196869E+00[ 0.449E-02, 0.435E+00]  d Ewald  = 0.2197427E+00-0.559E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.013993    1.117426
  FORCE total and by dimension   19.354381    2.490761
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.868379  see above
  kinetic energy EKIN   =        12.633338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235041 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2599: real time      0.2747
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135961.12 KBytes
  max/ min on nodes  :       6989.61       4292.22

    ORTHCH:  cpu time      0.2867: real time      0.2891
     LOOP+:  cpu time     11.7892: real time     11.9051


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8333: real time      3.8641
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9971: real time      4.0293

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5509263E-01  (-0.2063372E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.9009767 magnetization 

  free energy =  -0.181092345585E+04  energy without entropy=  -0.181092345585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2918: real time      0.2940
  RMM-DIIS:  cpu time      1.4615: real time      1.4739
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9891: real time      2.0056

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1263496E-02  (-0.1357890E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.9016025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6684
  0.6684

  free energy =  -0.181092471934E+04  energy without entropy=  -0.181092471934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2828: real time      0.2850
  RMM-DIIS:  cpu time      1.8007: real time      1.8168
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3168: real time      2.3368

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3458966E-03  (-0.3495234E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.9021043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6489
  0.6489  0.6489

  free energy =  -0.181092506524E+04  energy without entropy=  -0.181092506524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.1722: real time      1.1830
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6111: real time      1.6255

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1633090E-04  (-0.3524691E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -31.9021043 magnetization 

  free energy =  -0.181092508157E+04  energy without entropy=  -0.181092508157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0477: real time      0.0480
    FORNL :  cpu time      0.8032: real time      0.8091
    FORCOR:  cpu time      0.1243: real time      0.1248
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.92508157 eV

  energy  without entropy=    -1810.92508157  energy(sigma->0) =    -1810.92508157
 
 d Force = 0.5652202E-01[ 0.406E-02, 0.109E+00]  d Energy = 0.5670271E-01-0.181E-03
 d Force = 0.2600570E+00[ 0.402E-01, 0.480E+00]  d Ewald  = 0.2601023E+00-0.453E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.1284


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.072860    1.116735
  FORCE total and by dimension   19.342422    2.559966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.925082  see above
  kinetic energy EKIN   =        12.689786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235295 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2539: real time      0.3125
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135961.79 KBytes
  max/ min on nodes  :       6989.70       4291.09

    ORTHCH:  cpu time      0.2862: real time      0.2883
     LOOP+:  cpu time     11.6988: real time     11.8895


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7578: real time      3.7895
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9205: real time      3.9537

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7246792E-01  (-0.1508796E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.8990651 magnetization 

  free energy =  -0.181099753316E+04  energy without entropy=  -0.181099753316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2900: real time      0.2922
  RMM-DIIS:  cpu time      1.4645: real time      1.4780
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9896: real time      2.0070

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1056815E-02  (-0.1131048E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.8995200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.181099858997E+04  energy without entropy=  -0.181099858997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.7836: real time      1.7987
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2997: real time      2.3188

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.2973953E-03  (-0.3020843E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.8998453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550  0.6550

  free energy =  -0.181099888737E+04  energy without entropy=  -0.181099888737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2852: real time      0.2876
  RMM-DIIS:  cpu time      1.0967: real time      1.1065
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5395: real time      1.5530

 eigenvalue-minimisations  :  1081
 total energy-change (2. order) :-0.1368606E-04  (-0.3008657E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.8998453 magnetization 

  free energy =  -0.181099890105E+04  energy without entropy=  -0.181099890105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7975: real time      0.8033
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.99890105 eV

  energy  without entropy=    -1810.99890105  energy(sigma->0) =    -1810.99890105
 
 d Force = 0.7368861E-01[ 0.207E-01, 0.127E+00]  d Energy = 0.7381948E-01-0.131E-03
 d Force = 0.2758578E+00[ 0.500E-01, 0.502E+00]  d Ewald  = 0.2759006E+00-0.428E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0944: 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     3.086454    1.113983
  FORCE total and by dimension   19.294754    2.593421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.998901  see above
  kinetic energy EKIN   =        12.763320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235581 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2570: real time      0.2997
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135954.16 KBytes
  max/ min on nodes  :       6989.80       4291.83

    ORTHCH:  cpu time      0.2855: real time      0.2877
     LOOP+:  cpu time     11.5592: real time     11.7079


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.6543: real time      3.6847
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8186: real time      3.8504

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.8702903E-01  (-0.1598523E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.8965206 magnetization 

  free energy =  -0.181108591640E+04  energy without entropy=  -0.181108591640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0794
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.5458: real time      1.5584
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0816: real time      2.0983

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1190629E-02  (-0.1323529E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.8973184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.181108710703E+04  energy without entropy=  -0.181108710703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0712
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7311: real time      1.7460
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2484: real time      2.2717

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3415135E-03  (-0.3501603E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.8977936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191  0.7191

  free energy =  -0.181108744854E+04  energy without entropy=  -0.181108744854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0849
    SETDIJ:  cpu time      0.0373: real time      0.0374
    EDDIAG:  cpu time      0.3808: real time      0.3834
  RMM-DIIS:  cpu time      1.1600: real time      1.1701
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7331: real time      1.7480

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.6811380E-05  (-0.3598848E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.8977936 magnetization 

  free energy =  -0.181108745535E+04  energy without entropy=  -0.181108745535E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8007: real time      0.8067
    FORCOR:  cpu time      0.1245: real time      0.1252
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.08745535 eV

  energy  without entropy=    -1811.08745535  energy(sigma->0) =    -1811.08745535
 
 d Force = 0.8840286E-01[ 0.347E-01, 0.142E+00]  d Energy = 0.8855430E-01-0.151E-03
 d Force = 0.2634973E+00[ 0.305E-01, 0.496E+00]  d Ewald  = 0.2635320E+00-0.348E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0961


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.059634    1.109199
  FORCE total and by dimension   19.211887    2.592178
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.087455  see above
  kinetic energy EKIN   =        12.851491
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.235964 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2542: real time      0.2994
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135958.50 KBytes
  max/ min on nodes  :       6991.27       4292.86

    ORTHCH:  cpu time      0.2858: real time      0.2879
     LOOP+:  cpu time     11.6866: real time     11.8368


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6753: real time      3.7071
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8395: real time      3.8730

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9813907E-01  (-0.2325611E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8943994 magnetization 

  free energy =  -0.181118558761E+04  energy without entropy=  -0.181118558761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2902: real time      0.2926
  RMM-DIIS:  cpu time      1.4736: real time      1.4864
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9976: real time      2.0145

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1249210E-02  (-0.1373569E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8949985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.181118683682E+04  energy without entropy=  -0.181118683682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2830
  RMM-DIIS:  cpu time      1.7768: real time      1.7928
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2914: real time      2.3118

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3616408E-03  (-0.3660838E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8952823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  0.7657  0.7657

  free energy =  -0.181118719846E+04  energy without entropy=  -0.181118719846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.2073: real time      1.2178
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6458: real time      1.6598

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.1418059E-04  (-0.3777624E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.8952823 magnetization 

  free energy =  -0.181118721265E+04  energy without entropy=  -0.181118721265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7975: real time      0.8035
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.18721265 eV

  energy  without entropy=    -1811.18721265  energy(sigma->0) =    -1811.18721265
 
 d Force = 0.9962300E-01[ 0.449E-01, 0.154E+00]  d Energy = 0.9975729E-01-0.134E-03
 d Force = 0.2209327E+00[-0.198E-01, 0.462E+00]  d Ewald  = 0.2209658E+00-0.330E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.990967    1.102713
  FORCE total and by dimension   19.099551    2.555509
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.187213  see above
  kinetic energy EKIN   =        12.950823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.236390 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2602: real time      0.2753
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135963.81 KBytes
  max/ min on nodes  :       6992.38       4291.02

    ORTHCH:  cpu time      0.2838: real time      0.2860
     LOOP+:  cpu time     11.5536: real time     11.6688


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.8469: real time      3.8777
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.0125: real time      4.0448

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1045821E+00  (-0.2375702E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8912964 magnetization 

  free energy =  -0.181129178058E+04  energy without entropy=  -0.181129178058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2901: real time      0.2925
  RMM-DIIS:  cpu time      1.4953: real time      1.5084
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0206: real time      2.0378

 eigenvalue-minimisations  :  1541
 total energy-change (2. order) :-0.1570808E-02  (-0.1704039E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8924891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.181129335139E+04  energy without entropy=  -0.181129335139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      1.7314: real time      1.7465
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2441: real time      2.2634

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4250852E-03  (-0.4315153E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8930711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054  0.7054

  free energy =  -0.181129377648E+04  energy without entropy=  -0.181129377648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2793: real time      0.2832
  RMM-DIIS:  cpu time      1.1828: real time      1.1959
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6186: real time      1.6368

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1990675E-04  (-0.4145382E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.8930711 magnetization 

  free energy =  -0.181129379638E+04  energy without entropy=  -0.181129379638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8121: real time      0.8183
    FORCOR:  cpu time      0.1526: real time      0.1534
    FORHAR:  cpu time      0.0616: real time      0.0618
    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  =     -1811.29379638 eV

  energy  without entropy=    -1811.29379638  energy(sigma->0) =    -1811.29379638
 
 d Force = 0.1064310E+00[ 0.507E-01, 0.162E+00]  d Energy = 0.1065837E+00-0.153E-03
 d Force = 0.1477845E+00[-0.101E+00, 0.397E+00]  d Ewald  = 0.1478051E+00-0.206E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0950: 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     2.885716    1.094790
  FORCE total and by dimension   18.962318    2.486119
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.293796  see above
  kinetic energy EKIN   =        13.056921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.236875 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2763: real time      0.3172
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135961.20 KBytes
  max/ min on nodes  :       6991.98       4291.84

    ORTHCH:  cpu time      0.2870: real time      0.2893
     LOOP+:  cpu time     11.7451: real time     11.8972


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.7800: real time      3.8122
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9440: real time      3.9778

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1065163E+00  (-0.2423577E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8894280 magnetization 

  free energy =  -0.181140029277E+04  energy without entropy=  -0.181140029277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0676
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2920: real time      0.2944
  RMM-DIIS:  cpu time      1.4655: real time      1.4784
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9928: real time      2.0098

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1385631E-02  (-0.1484664E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8901526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626

  free energy =  -0.181140167840E+04  energy without entropy=  -0.181140167840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.7328: real time      1.7483
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2457: real time      2.2654

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3960127E-03  (-0.3952225E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8905358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185  0.7185

  free energy =  -0.181140207441E+04  energy without entropy=  -0.181140207441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2833: real time      0.2858
  RMM-DIIS:  cpu time      1.2338: real time      1.2447
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6746: real time      1.6893

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2180173E-04  (-0.3963051E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.8905358 magnetization 

  free energy =  -0.181140209621E+04  energy without entropy=  -0.181140209621E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7988: real time      0.8046
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.40209621 eV

  energy  without entropy=    -1811.40209621  energy(sigma->0) =    -1811.40209621
 
 d Force = 0.1081082E+00[ 0.510E-01, 0.165E+00]  d Energy = 0.1082998E+00-0.192E-03
 d Force = 0.4555336E-01[-0.211E+00, 0.302E+00]  d Ewald  = 0.4557133E-01-0.180E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.1007


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.751461    1.086190
  FORCE total and by dimension   18.813361    2.390863
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.402096  see above
  kinetic energy EKIN   =        13.164682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.237414 eV

  maximum distance moved by ions :      0.90E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   330.804
 mean temperature <T/S>/<1/S>  :   330.804

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2654: real time      0.3096
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135961.37 KBytes
  max/ min on nodes  :       6989.74       4292.22

    ORTHCH:  cpu time      0.2888: real time      0.2909
     LOOP+:  cpu time     11.6483: real time     11.8007


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7959: real time      3.8294
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9595: real time      3.9946

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1030204E+00  (-0.1650550E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8864323 magnetization 

  free energy =  -0.181150509477E+04  energy without entropy=  -0.181150509477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2922: real time      0.2945
  RMM-DIIS:  cpu time      1.4680: real time      1.4809
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9945: real time      2.0114

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1161587E-02  (-0.1273095E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8876414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747

  free energy =  -0.181150625635E+04  energy without entropy=  -0.181150625635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2854: real time      0.2878
  RMM-DIIS:  cpu time      1.7426: real time      1.7580
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2614: real time      2.2809

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3353445E-03  (-0.3375511E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8883374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029  0.7029

  free energy =  -0.181150659170E+04  energy without entropy=  -0.181150659170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2838: real time      0.2868
  RMM-DIIS:  cpu time      1.2253: real time      1.2358
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6660: real time      1.6808

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.1451784E-04  (-0.3457246E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8883374 magnetization 

  free energy =  -0.181150660622E+04  energy without entropy=  -0.181150660622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0759: real time      0.0764
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8015: real time      0.8075
    FORCOR:  cpu time      0.1230: real time      0.1236
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.50660622 eV

  energy  without entropy=    -1811.50660622  energy(sigma->0) =    -1811.50660622
 
 d Force = 0.1043718E+00[ 0.460E-01, 0.163E+00]  d Energy = 0.1045100E+00-0.138E-03
 d Force =-0.8224116E-01[-0.346E+00, 0.181E+00]  d Ewald  =-0.8222592E-01-0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.1017


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.594043    1.077172
  FORCE total and by dimension   18.657166    2.272352
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.506606  see above
  kinetic energy EKIN   =        13.268709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.237897 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2528: real time      0.2902
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135957.94 KBytes
  max/ min on nodes  :       6989.93       4290.62

    ORTHCH:  cpu time      0.2842: real time      0.2865
     LOOP+:  cpu time     11.6629: real time     11.8105


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8763: real time      3.9095
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0392: real time      4.0740

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.9406529E-01  (-0.1429998E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.8847493 magnetization 

  free energy =  -0.181160065699E+04  energy without entropy=  -0.181160065699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0914
    SETDIJ:  cpu time      0.0197: real time      0.0197
    EDDIAG:  cpu time      0.2957: real time      0.2982
  RMM-DIIS:  cpu time      1.5060: real time      1.5191
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0596: real time      2.0769

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1244467E-02  (-0.1333500E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.8856383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.181160190145E+04  energy without entropy=  -0.181160190145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2843: real time      0.2867
  RMM-DIIS:  cpu time      1.7449: real time      1.7602
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2648: real time      2.2843

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3728810E-03  (-0.3774106E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.8860374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890  0.6890

  free energy =  -0.181160227433E+04  energy without entropy=  -0.181160227433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0705
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2812: real time      0.2836
  RMM-DIIS:  cpu time      1.2023: real time      1.2128
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6399: real time      1.6577

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.1711350E-04  (-0.3418180E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.8860374 magnetization 

  free energy =  -0.181160229145E+04  energy without entropy=  -0.181160229145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      1.1599: real time      1.1669
    FORCOR:  cpu time      0.5790: real time      0.5821
    FORHAR:  cpu time      0.3686: real time      0.3711
    MIXING:  cpu time      0.0023: real time      0.0023
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.60229145 eV

  energy  without entropy=    -1811.60229145  energy(sigma->0) =    -1811.60229145
 
 d Force = 0.9540331E-01[ 0.358E-01, 0.155E+00]  d Energy = 0.9568523E-01-0.282E-03
 d Force =-0.2303821E+00[-0.500E+00, 0.391E-01]  d Ewald  =-0.2303771E+00-0.501E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.0959


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.545467    1.068517
  FORCE total and by dimension   18.507252    2.137830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.602291  see above
  kinetic energy EKIN   =        13.363797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.238494 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.2747: real time      0.2917
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135965.91 KBytes
  max/ min on nodes  :       6987.48       4291.91

    ORTHCH:  cpu time      0.2857: real time      0.2880
     LOOP+:  cpu time     12.9307: real time     13.0603


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0691
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.7901: real time      3.8227
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9575: real time      3.9915

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8015434E-01  (-0.2596916E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.8828401 magnetization 

  free energy =  -0.181168242867E+04  energy without entropy=  -0.181168242867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0936
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4662: real time      1.4792
    ORTHCH:  cpu time      0.0690: real time      0.0695
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0156: real time      2.0328

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1372348E-02  (-0.1474566E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.8837552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749

  free energy =  -0.181168380102E+04  energy without entropy=  -0.181168380102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0688
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.7789: real time      1.7977
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2962: real time      2.3200

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3791746E-03  (-0.3801691E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.8842662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  0.7136  0.7136

  free energy =  -0.181168418019E+04  energy without entropy=  -0.181168418019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.1925: real time      1.2030
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6324: real time      1.6463

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.1674519E-04  (-0.3806651E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.8842662 magnetization 

  free energy =  -0.181168419694E+04  energy without entropy=  -0.181168419694E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0755: real time      0.0759
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8032: real time      0.8091
    FORCOR:  cpu time      0.1239: real time      0.1244
    FORHAR:  cpu time      0.0608: real time      0.0611
    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  =     -1811.68419694 eV

  energy  without entropy=    -1811.68419694  energy(sigma->0) =    -1811.68419694
 
 d Force = 0.8165065E-01[ 0.210E-01, 0.142E+00]  d Energy = 0.8190549E-01-0.255E-03
 d Force =-0.3920235E+00[-0.666E+00,-0.118E+00]  d Ewald  =-0.3920242E+00 0.756E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.484349    1.060518
  FORCE total and by dimension   18.368707    2.180261
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.684197  see above
  kinetic energy EKIN   =        13.445177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.239020 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2564: real time      0.2739
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135964.34 KBytes
  max/ min on nodes  :       6989.41       4294.18

    ORTHCH:  cpu time      0.2836: real time      0.2859
     LOOP+:  cpu time     11.6882: real time     11.8098


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.9011: real time      3.9332
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0752
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.0643: real time      4.0980

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6210202E-01  (-0.2126792E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.8818504 magnetization 

  free energy =  -0.181174628222E+04  energy without entropy=  -0.181174628222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.4654: real time      1.4788
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9888: real time      2.0064

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1325215E-02  (-0.1403296E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.8823010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.181174760743E+04  energy without entropy=  -0.181174760743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.7371: real time      1.7532
    ORTHCH:  cpu time      0.0696: real time      0.0702
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2526: real time      2.2729

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3781346E-03  (-0.3803922E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.8824737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6422
  0.6422  0.6422

  free energy =  -0.181174798557E+04  energy without entropy=  -0.181174798557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.1700: real time      1.1831
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6096: real time      1.6263

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.2061500E-04  (-0.3607971E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.8824737 magnetization 

  free energy =  -0.181174800618E+04  energy without entropy=  -0.181174800618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0847: real time      0.0852
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8699: real time      0.8758
    FORCOR:  cpu time      0.1829: real time      0.1837
    FORHAR:  cpu time      0.0621: real time      0.0623
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.74800618 eV

  energy  without entropy=    -1811.74800618  energy(sigma->0) =    -1811.74800618
 
 d Force = 0.6359564E-01[ 0.184E-02, 0.125E+00]  d Energy = 0.6380924E-01-0.214E-03
 d Force =-0.5591446E+00[-0.835E+00,-0.283E+00]  d Ewald  =-0.5591471E+00 0.244E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.420948    1.053729
  FORCE total and by dimension   18.251125    2.228770
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.748006  see above
  kinetic energy EKIN   =        13.508565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.239441 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2583: real time      0.3097
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135976.38 KBytes
  max/ min on nodes  :       6991.24       4293.13

    ORTHCH:  cpu time      0.2847: real time      0.2869
     LOOP+:  cpu time     11.8394: real time     11.9952


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      4.5960: real time      4.6289
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.7586: real time      4.7931

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4077823E-01  (-0.2107730E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.8804482 magnetization 

  free energy =  -0.181178876379E+04  energy without entropy=  -0.181178876379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2912: real time      0.2937
  RMM-DIIS:  cpu time      1.4678: real time      1.4804
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9934: real time      2.0102

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1359070E-02  (-0.1472518E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.8809735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6173
  0.6173

  free energy =  -0.181179012286E+04  energy without entropy=  -0.181179012286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      1.8109: real time      1.8311
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3251: real time      2.3493

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3789987E-03  (-0.3847894E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.8812872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943  0.6943

  free energy =  -0.181179050186E+04  energy without entropy=  -0.181179050186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.1698: real time      1.1800
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6073: real time      1.6211

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1334194E-04  (-0.3934152E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.8812872 magnetization 

  free energy =  -0.181179051520E+04  energy without entropy=  -0.181179051520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0748
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8021: real time      0.8080
    FORCOR:  cpu time      0.1245: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.79051520 eV

  energy  without entropy=    -1811.79051520  energy(sigma->0) =    -1811.79051520
 
 d Force = 0.4227795E-01[-0.200E-01, 0.105E+00]  d Energy = 0.4250902E-01-0.231E-03
 d Force =-0.7229019E+00[-0.100E+01,-0.446E+00]  d Ewald  =-0.7229076E+00 0.564E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.453253    1.048472
  FORCE total and by dimension   18.160067    2.257686
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.790515  see above
  kinetic energy EKIN   =        13.550706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.239809 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2555: real time      0.2994
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135977.89 KBytes
  max/ min on nodes  :       6993.01       4294.70

    ORTHCH:  cpu time      0.2866: real time      0.2888
     LOOP+:  cpu time     12.4695: real time     12.6185


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8041: real time      3.8354
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9677: real time      4.0005

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1750360E-01  (-0.1834719E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.8797300 magnetization 

  free energy =  -0.181180800546E+04  energy without entropy=  -0.181180800546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2916: real time      0.2939
  RMM-DIIS:  cpu time      1.4596: real time      1.4725
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9836: real time      2.0006

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1325030E-02  (-0.1467434E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.8799299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.181180933049E+04  energy without entropy=  -0.181180933049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.7646: real time      1.7799
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2804: real time      2.2998

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4016917E-03  (-0.4079294E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.8800256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  0.7837  0.7837

  free energy =  -0.181180973218E+04  energy without entropy=  -0.181180973218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      1.2019: real time      1.2126
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6392: real time      1.6533

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.1377644E-04  (-0.4025384E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.8800256 magnetization 

  free energy =  -0.181180974596E+04  energy without entropy=  -0.181180974596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7995: real time      0.8052
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1811.80974596 eV

  energy  without entropy=    -1811.80974596  energy(sigma->0) =    -1811.80974596
 
 d Force = 0.1899789E-01[-0.436E-01, 0.816E-01]  d Energy = 0.1923075E-01-0.233E-03
 d Force =-0.8742855E+00[-0.115E+01,-0.599E+00]  d Ewald  =-0.8742859E+00 0.428E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0944


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.484076    1.045189
  FORCE total and by dimension   18.103200    2.267739
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.809746  see above
  kinetic energy EKIN   =        13.569650
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240096 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2582: real time      0.3017
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135976.97 KBytes
  max/ min on nodes  :       6990.52       4295.40

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.6553: real time     11.7972


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7997: real time      3.8304
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9628: real time      3.9950

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6885092E-02  (-0.2765924E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.8787318 magnetization 

  free energy =  -0.181180284709E+04  energy without entropy=  -0.181180284709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0877
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.3280: real time      0.3303
  RMM-DIIS:  cpu time      1.4622: real time      1.4747
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0445: real time      2.0611

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1485579E-02  (-0.1617878E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.8793048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  0.6918

  free energy =  -0.181180433267E+04  energy without entropy=  -0.181180433267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.7861: real time      1.8023
    ORTHCH:  cpu time      0.0844: real time      0.0849
       DOS:  cpu time      0.0137: real time      0.0137
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3305: real time      2.3508

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4127364E-03  (-0.4135043E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.8796732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  0.7277  0.7277

  free energy =  -0.181180474540E+04  energy without entropy=  -0.181180474540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0736
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2841: real time      0.2864
  RMM-DIIS:  cpu time      1.2066: real time      1.2175
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6494: real time      1.6687

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.1789488E-04  (-0.4246708E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.8796732 magnetization 

  free energy =  -0.181180476330E+04  energy without entropy=  -0.181180476330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8014: real time      0.8075
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1811.80476330 eV

  energy  without entropy=    -1811.80476330  energy(sigma->0) =    -1811.80476330
 
 d Force =-0.5214517E-02[-0.680E-01, 0.575E-01]  d Energy =-0.4982658E-02-0.232E-03
 d Force =-0.1004464E+01[-0.128E+01,-0.732E+00]  d Ewald  =-0.1004454E+01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.507256    1.043660
  FORCE total and by dimension   18.076722    2.254177
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.804763  see above
  kinetic energy EKIN   =        13.564460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240303 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2565: real time      0.2758
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135973.60 KBytes
  max/ min on nodes  :       6990.13       4297.12

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.7708: real time     11.8941


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0658
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7406: real time      3.7733
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9019: real time      3.9361

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3071511E-01  (-0.2641753E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.8794126 magnetization 

  free energy =  -0.181177403029E+04  energy without entropy=  -0.181177403029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1017
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2916: real time      0.2939
  RMM-DIIS:  cpu time      1.4699: real time      1.4829
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0304: real time      2.0474

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1461209E-02  (-0.1534366E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.8793811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.181177549150E+04  energy without entropy=  -0.181177549150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0676
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.7821: real time      1.7969
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2975: real time      2.3173

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4044981E-03  (-0.4034984E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.8792843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415  0.6415

  free energy =  -0.181177589600E+04  energy without entropy=  -0.181177589600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.1817: real time      1.1923
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6354

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2690407E-04  (-0.3947540E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.8792843 magnetization 

  free energy =  -0.181177592290E+04  energy without entropy=  -0.181177592290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7964: real time      0.8022
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1811.77592290 eV

  energy  without entropy=    -1811.77592290  energy(sigma->0) =    -1811.77592290
 
 d Force =-0.2908776E-01[-0.916E-01, 0.334E-01]  d Energy =-0.2884039E-01-0.247E-03
 d Force =-0.1105317E+01[-0.137E+01,-0.838E+00]  d Ewald  =-0.1105289E+01-0.288E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     2.525628    1.044289
  FORCE total and by dimension   18.087622    2.223673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.775923  see above
  kinetic energy EKIN   =        13.535480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240443 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2601: real time      0.3070
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135961.57 KBytes
  max/ min on nodes  :       6990.42       4298.96

    ORTHCH:  cpu time      0.2846: real time      0.2870
     LOOP+:  cpu time     11.6309: real time     11.7792


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.9191: real time      3.9508
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.0825: real time      4.1156

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5307080E-01  (-0.2985260E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.8795149 magnetization 

  free energy =  -0.181172282520E+04  energy without entropy=  -0.181172282520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2909: real time      0.2931
  RMM-DIIS:  cpu time      1.4717: real time      1.4842
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9966: real time      2.0131

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1571301E-02  (-0.1668185E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.8795968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685

  free energy =  -0.181172439650E+04  energy without entropy=  -0.181172439650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0688
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2805: real time      0.2827
  RMM-DIIS:  cpu time      1.7228: real time      1.7377
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2387: real time      2.2576

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4159161E-03  (-0.4146304E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.8796981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553  0.6553

  free energy =  -0.181172481242E+04  energy without entropy=  -0.181172481242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2814: real time      0.2847
  RMM-DIIS:  cpu time      1.2047: real time      1.2154
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6437: real time      1.6590

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2539023E-04  (-0.4269957E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.8796981 magnetization 

  free energy =  -0.181172483781E+04  energy without entropy=  -0.181172483781E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0739
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8291: real time      0.8354
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1811.72483781 eV

  energy  without entropy=    -1811.72483781  energy(sigma->0) =    -1811.72483781
 
 d Force =-0.5128992E-01[-0.113E+00, 0.107E-01]  d Energy =-0.5108510E-01-0.205E-03
 d Force =-0.1169735E+01[-0.143E+01,-0.909E+00]  d Ewald  =-0.1169698E+01-0.377E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0944


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.533447    1.046862
  FORCE total and by dimension   18.132190    2.219446
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.724838  see above
  kinetic energy EKIN   =        13.484371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240466 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2540: real time      0.3016
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135947.93 KBytes
  max/ min on nodes  :       6990.57       4295.65

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     11.7722: real time     11.9187


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8186: real time      3.8506
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.9842: real time      4.0178

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7261241E-01  (-0.2400897E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.8808408 magnetization 

  free energy =  -0.181165220000E+04  energy without entropy=  -0.181165220000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2929: real time      0.2952
  RMM-DIIS:  cpu time      1.4586: real time      1.4714
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9861: real time      2.0031

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1517877E-02  (-0.1607472E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.8802369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.181165371788E+04  energy without entropy=  -0.181165371788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.7232: real time      1.7382
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2376: real time      2.2568

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4061647E-03  (-0.4086383E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.8798780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  0.6753  0.6753

  free energy =  -0.181165412404E+04  energy without entropy=  -0.181165412404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1075
    SETDIJ:  cpu time      0.0199: real time      0.0199
    EDDIAG:  cpu time      0.3706: real time      0.3740
  RMM-DIIS:  cpu time      1.2231: real time      1.2343
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7859: real time      1.8080

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2313729E-04  (-0.4166425E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.8798780 magnetization 

  free energy =  -0.181165414718E+04  energy without entropy=  -0.181165414718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7983: real time      0.8041
    FORCOR:  cpu time      0.1233: real time      0.1238
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1811.65414718 eV

  energy  without entropy=    -1811.65414718  energy(sigma->0) =    -1811.65414718
 
 d Force =-0.7089787E-01[-0.132E+00,-0.956E-02]  d Energy =-0.7069063E-01-0.207E-03
 d Force =-0.1192185E+01[-0.145E+01,-0.939E+00]  d Ewald  =-0.1192134E+01-0.517E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0912


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.533176    1.051420
  FORCE total and by dimension   18.211123    2.250564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.654147  see above
  kinetic energy EKIN   =        13.413725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240422 eV

  maximum distance moved by ions :      0.89E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   348.534
 mean temperature <T/S>/<1/S>  :   348.534

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2652: real time      0.3274
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135946.16 KBytes
  max/ min on nodes  :       6990.77       4294.38

    ORTHCH:  cpu time      0.2846: real time      0.2868
     LOOP+:  cpu time     11.7799: real time     11.9492


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0658
    SETDIJ:  cpu time      0.0195: real time      0.0198
     EDDAV:  cpu time      3.7474: real time      3.7808
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9127: real time      3.9477

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8852576E-01  (-0.2456996E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.8812262 magnetization 

  free energy =  -0.181156559828E+04  energy without entropy=  -0.181156559828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2929: real time      0.2954
  RMM-DIIS:  cpu time      1.4575: real time      1.4700
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9837: real time      2.0005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447252E-02  (-0.1561732E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.8811132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.181156704553E+04  energy without entropy=  -0.181156704553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2852: real time      0.2876
  RMM-DIIS:  cpu time      1.7253: real time      1.7400
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2434: real time      2.2623

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3926148E-03  (-0.3974016E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.8811285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.181156743815E+04  energy without entropy=  -0.181156743815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1016
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2843: real time      0.2868
  RMM-DIIS:  cpu time      1.2136: real time      1.2241
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6895: real time      1.7039

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1479140E-04  (-0.4203052E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.8811285 magnetization 

  free energy =  -0.181156745294E+04  energy without entropy=  -0.181156745294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8016: real time      0.8077
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1811.56745294 eV

  energy  without entropy=    -1811.56745294  energy(sigma->0) =    -1811.56745294
 
 d Force =-0.8694041E-01[-0.147E+00,-0.265E-01]  d Energy =-0.8669424E-01-0.246E-03
 d Force =-0.1168811E+01[-0.141E+01,-0.923E+00]  d Ewald  =-0.1168752E+01-0.589E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.520030    1.057426
  FORCE total and by dimension   18.315156    2.262913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.567453  see above
  kinetic energy EKIN   =        13.327088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240365 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2544: real time      0.3000
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135953.27 KBytes
  max/ min on nodes  :       6991.09       4293.55

    ORTHCH:  cpu time      0.2862: real time      0.2885
     LOOP+:  cpu time     11.6098: real time     11.7572


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7097: real time      3.7415
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8754: real time      3.9087

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9987971E-01  (-0.2385029E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.8832142 magnetization 

  free energy =  -0.181146755844E+04  energy without entropy=  -0.181146755844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2894: real time      0.2918
  RMM-DIIS:  cpu time      1.5508: real time      1.5638
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0758: real time      2.0928

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1363223E-02  (-0.1470549E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.8824855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.181146892166E+04  energy without entropy=  -0.181146892166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1080: real time      0.1088
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2821: real time      0.2846
  RMM-DIIS:  cpu time      1.7419: real time      1.7571
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0742: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2996: real time      2.3193

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3715141E-03  (-0.3748104E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.8820339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  0.7342  0.7342

  free energy =  -0.181146929318E+04  energy without entropy=  -0.181146929318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2975: real time      0.2999
  RMM-DIIS:  cpu time      1.2527: real time      1.2634
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7075: real time      1.7218

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.1568531E-04  (-0.4002302E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.8820339 magnetization 

  free energy =  -0.181146930886E+04  energy without entropy=  -0.181146930886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.7990: real time      0.8047
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.46930886 eV

  energy  without entropy=    -1811.46930886  energy(sigma->0) =    -1811.46930886
 
 d Force =-0.9839884E-01[-0.158E+00,-0.392E-01]  d Energy =-0.9814408E-01-0.255E-03
 d Force =-0.1097888E+01[-0.134E+01,-0.860E+00]  d Ewald  =-0.1097828E+01-0.592E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.496148    1.064753
  FORCE total and by dimension   18.442063    2.259537
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.469309  see above
  kinetic energy EKIN   =        13.229031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240277 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2564: real time      0.2738
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135956.41 KBytes
  max/ min on nodes  :       6993.27       4292.88

    ORTHCH:  cpu time      0.2850: real time      0.2871
     LOOP+:  cpu time     11.7485: real time     11.8695


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6816: real time      3.7177
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8453: real time      3.8827

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1060987E+00  (-0.2035572E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8839870 magnetization 

  free energy =  -0.181136319451E+04  energy without entropy=  -0.181136319451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.4614: real time      1.4740
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9879: real time      2.0045

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1321229E-02  (-0.1423073E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8837955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.181136451574E+04  energy without entropy=  -0.181136451574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0964: real time      0.0971
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.7815: real time      1.7968
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3302: real time      2.3496

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3594783E-03  (-0.3626655E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8838567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  0.7060  0.7060

  free energy =  -0.181136487522E+04  energy without entropy=  -0.181136487522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0686
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2808: real time      0.2832
  RMM-DIIS:  cpu time      1.1928: real time      1.2032
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6461

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1646701E-04  (-0.3813826E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.8838567 magnetization 

  free energy =  -0.181136489169E+04  energy without entropy=  -0.181136489169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8014: real time      0.8075
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0607: real time      0.0609
    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  =     -1811.36489169 eV

  energy  without entropy=    -1811.36489169  energy(sigma->0) =    -1811.36489169
 
 d Force =-0.1046849E+00[-0.163E+00,-0.467E-01]  d Energy =-0.1044172E+00-0.268E-03
 d Force =-0.9796468E+00[-0.121E+01,-0.750E+00]  d Ewald  =-0.9795764E+00-0.704E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: 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     2.458520    1.072895
  FORCE total and by dimension   18.583094    2.237547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.364892  see above
  kinetic energy EKIN   =        13.124709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240182 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2602: real time      0.2769
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135959.77 KBytes
  max/ min on nodes  :       6992.09       4293.47

    ORTHCH:  cpu time      0.2880: real time      0.2903
     LOOP+:  cpu time     11.5853: real time     11.7063


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6992: real time      3.7302
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8638: real time      3.8964

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1070006E+00  (-0.2149810E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8861760 magnetization 

  free energy =  -0.181125787460E+04  energy without entropy=  -0.181125787460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0895
    SETDIJ:  cpu time      0.0359: real time      0.0361
    EDDIAG:  cpu time      0.3056: real time      0.3080
  RMM-DIIS:  cpu time      1.4584: real time      1.4715
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0365: real time      2.0540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1363992E-02  (-0.1447871E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8854915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662

  free energy =  -0.181125923859E+04  energy without entropy=  -0.181125923859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2819: real time      0.2844
  RMM-DIIS:  cpu time      1.7383: real time      1.7535
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2528: real time      2.2723

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3641914E-03  (-0.3641645E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8851271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712  0.6712

  free energy =  -0.181125960278E+04  energy without entropy=  -0.181125960278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.1937: real time      1.2050
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6331: real time      1.6480

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.2070062E-04  (-0.3732358E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.8851271 magnetization 

  free energy =  -0.181125962348E+04  energy without entropy=  -0.181125962348E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8064: real time      0.8124
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1811.25962348 eV

  energy  without entropy=    -1811.25962348  energy(sigma->0) =    -1811.25962348
 
 d Force =-0.1055184E+00[-0.162E+00,-0.489E-01]  d Energy =-0.1052682E+00-0.250E-03
 d Force =-0.8167657E+00[-0.104E+01,-0.594E+00]  d Ewald  =-0.8166964E+00-0.693E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     2.578129    1.081354
  FORCE total and by dimension   18.729606    2.461475
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.259623  see above
  kinetic energy EKIN   =        13.019554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240069 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2544: real time      0.2977
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135969.64 KBytes
  max/ min on nodes  :       6990.57       4295.23

    ORTHCH:  cpu time      0.3515: real time      0.3540
     LOOP+:  cpu time     11.6402: real time     11.7831


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.7563: real time      3.7867
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0911: real time      0.0916
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9363: real time      3.9683

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1023632E+00  (-0.2394654E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.8873012 magnetization 

  free energy =  -0.181115723954E+04  energy without entropy=  -0.181115723954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0690
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2902: real time      0.2928
  RMM-DIIS:  cpu time      1.4602: real time      1.4744
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9836: real time      2.0038

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1370386E-02  (-0.1456865E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.8872269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.181115860993E+04  energy without entropy=  -0.181115860993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2826: real time      0.2852
  RMM-DIIS:  cpu time      1.7247: real time      1.7425
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2397: real time      2.2619

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3624757E-03  (-0.3631707E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.8872363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.6436  0.6436

  free energy =  -0.181115897241E+04  energy without entropy=  -0.181115897241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2805: real time      0.2832
  RMM-DIIS:  cpu time      1.2198: real time      1.2320
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6567: real time      1.6730

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.2118273E-04  (-0.3798910E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.8872363 magnetization 

  free energy =  -0.181115899359E+04  energy without entropy=  -0.181115899359E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0745
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8023: real time      0.8092
    FORCOR:  cpu time      0.1239: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1811.15899359 eV

  energy  without entropy=    -1811.15899359  energy(sigma->0) =    -1811.15899359
 
 d Force =-0.1008407E+00[-0.156E+00,-0.455E-01]  d Energy =-0.1006299E+00-0.211E-03
 d Force =-0.6139983E+00[-0.831E+00,-0.397E+00]  d Ewald  =-0.6139293E+00-0.690E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     2.906382    1.089552
  FORCE total and by dimension   18.871592    2.799081
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.158994  see above
  kinetic energy EKIN   =        12.919055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.239939 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2571: real time      0.2989
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135980.39 KBytes
  max/ min on nodes  :       6991.56       4295.30

    ORTHCH:  cpu time      0.2871: real time      0.2892
     LOOP+:  cpu time     11.6023: real time     11.7526


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7243: real time      3.7566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8878: real time      3.9215

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9256734E-01  (-0.2432089E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8897642 magnetization 

  free energy =  -0.181106640507E+04  energy without entropy=  -0.181106640507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2928: real time      0.2952
  RMM-DIIS:  cpu time      1.4672: real time      1.4797
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9945: real time      2.0110

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1381554E-02  (-0.1478029E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8891336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6314
  0.6314

  free energy =  -0.181106778662E+04  energy without entropy=  -0.181106778662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7366: real time      1.7513
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2512: real time      2.2699

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3646235E-03  (-0.3682992E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8887142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746  0.6746

  free energy =  -0.181106815125E+04  energy without entropy=  -0.181106815125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.2522: real time      1.2631
    ORTHCH:  cpu time      0.1055: real time      0.1060
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7274: real time      1.7419

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1634242E-04  (-0.3836625E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8887142 magnetization 

  free energy =  -0.181106816759E+04  energy without entropy=  -0.181106816759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0766: real time      0.0771
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7977: real time      0.8035
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1811.06816759 eV

  energy  without entropy=    -1811.06816759  energy(sigma->0) =    -1811.06816759
 
 d Force =-0.9106096E-01[-0.145E+00,-0.368E-01]  d Energy =-0.9082600E-01-0.235E-03
 d Force =-0.3782623E+00[-0.591E+00,-0.165E+00]  d Ewald  =-0.3781982E+00-0.641E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: 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     3.216481    1.096998
  FORCE total and by dimension   19.000567    3.113088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.068168  see above
  kinetic energy EKIN   =        12.828291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.239877 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.5516: real time      0.5886
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135974.46 KBytes
  max/ min on nodes  :       6990.00       4293.24

    ORTHCH:  cpu time      0.2864: real time      0.2884
     LOOP+:  cpu time     11.9398: real time     12.0834


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6867: real time      3.7163
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8493: real time      3.8804

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7881799E-01  (-0.2314855E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.8909080 magnetization 

  free energy =  -0.181098933326E+04  energy without entropy=  -0.181098933326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2937: real time      0.2959
  RMM-DIIS:  cpu time      1.4954: real time      1.5082
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0224: real time      2.0393

 eigenvalue-minimisations  :  1535
 total energy-change (2. order) :-0.1763166E-02  (-0.1888955E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.8909927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.181099109643E+04  energy without entropy=  -0.181099109643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1007
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2879: real time      0.2903
  RMM-DIIS:  cpu time      1.7246: real time      1.7396
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2818: real time      2.3010

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4798901E-03  (-0.4869907E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.8910584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7344
  0.7344  0.7344

  free energy =  -0.181099157632E+04  energy without entropy=  -0.181099157632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1080: real time      0.1088
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.2671: real time      1.2779
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7564: real time      1.7709

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2233862E-04  (-0.4783324E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.8910584 magnetization 

  free energy =  -0.181099159865E+04  energy without entropy=  -0.181099159865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8001: real time      0.8061
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.99159865 eV

  energy  without entropy=    -1810.99159865  energy(sigma->0) =    -1810.99159865
 
 d Force =-0.7679549E-01[-0.130E+00,-0.235E-01]  d Energy =-0.7656893E-01-0.227E-03
 d Force =-0.1181653E+00[-0.329E+00, 0.928E-01]  d Ewald  =-0.1181053E+00-0.601E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.492956    1.102986
  FORCE total and by dimension   19.104277    3.391638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.991599  see above
  kinetic energy EKIN   =        12.751725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.239873 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.2568: real time      0.3010
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135989.53 KBytes
  max/ min on nodes  :       6991.64       4290.97

    ORTHCH:  cpu time      0.2858: real time      0.2879
     LOOP+:  cpu time     11.6924: real time     11.8329


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0659
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6755: real time      3.7101
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8389: real time      3.8751

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6098206E-01  (-0.2984555E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.8935161 magnetization 

  free energy =  -0.181093059425E+04  energy without entropy=  -0.181093059425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.1000
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.3286: real time      0.3318
  RMM-DIIS:  cpu time      1.4601: real time      1.4726
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0561: real time      2.0737

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1608198E-02  (-0.1735859E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.8930541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.181093220245E+04  energy without entropy=  -0.181093220245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.7389: real time      1.7544
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2542: real time      2.2736

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4516068E-03  (-0.4520640E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.8927137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.7368  0.7368

  free energy =  -0.181093265406E+04  energy without entropy=  -0.181093265406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1141
    SETDIJ:  cpu time      0.0364: real time      0.0366
    EDDIAG:  cpu time      0.2945: real time      0.2969
  RMM-DIIS:  cpu time      1.2297: real time      1.2408
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7450: real time      1.7604

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.1810138E-04  (-0.4625870E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.8927137 magnetization 

  free energy =  -0.181093267216E+04  energy without entropy=  -0.181093267216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7980: real time      0.8038
    FORCOR:  cpu time      0.1263: real time      0.1269
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.93267216 eV

  energy  without entropy=    -1810.93267216  energy(sigma->0) =    -1810.93267216
 
 d Force =-0.5906165E-01[-0.112E+00,-0.644E-02]  d Energy =-0.5892649E-01-0.135E-03
 d Force = 0.1560682E+00[-0.551E-01, 0.367E+00]  d Ewald  = 0.1561279E+00-0.597E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     3.728500    1.107289
  FORCE total and by dimension   19.178808    3.629395
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.932672  see above
  kinetic energy EKIN   =        12.692815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.239857 eV

  maximum distance moved by ions :      0.71E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2567: real time      0.2712
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135987.24 KBytes
  max/ min on nodes  :       6996.20       4288.06

    ORTHCH:  cpu time      0.2849: real time      0.2871
     LOOP+:  cpu time     11.6963: real time     11.8162


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7264: real time      3.7569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0892: real time      0.0896
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9038: real time      3.9359

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4090669E-01  (-0.2658486E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.8944645 magnetization 

  free energy =  -0.181089174737E+04  energy without entropy=  -0.181089174737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3504: real time      0.3528
  RMM-DIIS:  cpu time      1.5226: real time      1.5356
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1087: real time      2.1257

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1449742E-02  (-0.1550492E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.8947441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6240
  0.6240

  free energy =  -0.181089319711E+04  energy without entropy=  -0.181089319711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2910: real time      0.2934
  RMM-DIIS:  cpu time      1.7373: real time      1.7525
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2614: real time      2.2807

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4200509E-03  (-0.4226217E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.8949045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  0.7090  0.7090

  free energy =  -0.181089361716E+04  energy without entropy=  -0.181089361716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2892: real time      0.2915
  RMM-DIIS:  cpu time      1.1883: real time      1.1989
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6487

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.1906581E-04  (-0.4083340E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.8949045 magnetization 

  free energy =  -0.181089363623E+04  energy without entropy=  -0.181089363623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8022: real time      0.8082
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.89363623 eV

  energy  without entropy=    -1810.89363623  energy(sigma->0) =    -1810.89363623
 
 d Force =-0.3920317E-01[-0.915E-01, 0.131E-01]  d Energy =-0.3903593E-01-0.167E-03
 d Force = 0.4334206E+00[ 0.220E+00, 0.647E+00]  d Ewald  = 0.4334710E+00-0.504E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.906798    1.109304
  FORCE total and by dimension   19.213715    3.811885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.893636  see above
  kinetic energy EKIN   =        12.653667
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.239969 eV

  maximum distance moved by ions :      0.75E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2692: real time      0.3155
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135995.96 KBytes
  max/ min on nodes  :       6994.66       4288.95

    ORTHCH:  cpu time      0.2858: real time      0.2880
     LOOP+:  cpu time     11.7049: real time     11.8501


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0686
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7843: real time      3.8164
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0798: real time      0.0803
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      3.9590: real time      3.9926

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2030741E-01  (-0.2634837E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8964645 magnetization 

  free energy =  -0.181087330976E+04  energy without entropy=  -0.181087330976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1055: real time      0.1064
    SETDIJ:  cpu time      0.0257: real time      0.0258
    EDDIAG:  cpu time      0.3442: real time      0.3467
  RMM-DIIS:  cpu time      1.4671: real time      1.4800
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0913: real time      2.1085

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1334615E-02  (-0.1439037E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8964958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.181087464437E+04  energy without entropy=  -0.181087464437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0691
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2882: real time      0.2904
  RMM-DIIS:  cpu time      1.7156: real time      1.7310
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2366: real time      2.2582

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3677651E-03  (-0.3686561E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8963693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  0.7016  0.7016

  free energy =  -0.181087501214E+04  energy without entropy=  -0.181087501214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2918: real time      0.2941
  RMM-DIIS:  cpu time      1.1779: real time      1.1885
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6261: real time      1.6403

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1603497E-04  (-0.3804040E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.8963693 magnetization 

  free energy =  -0.181087502817E+04  energy without entropy=  -0.181087502817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1176: real time      0.1186
    FORLOC:  cpu time      0.0530: real time      0.0532
    FORNL :  cpu time      0.7977: real time      0.8037
    FORCOR:  cpu time      0.1244: real time      0.1249
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.87502817 eV

  energy  without entropy=    -1810.87502817  energy(sigma->0) =    -1810.87502817
 
 d Force =-0.1875991E-01[-0.712E-01, 0.337E-01]  d Energy =-0.1860806E-01-0.152E-03
 d Force = 0.7023745E+00[ 0.484E+00, 0.921E+00]  d Ewald  = 0.7024175E+00-0.430E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.023773    1.109206
  FORCE total and by dimension   19.212005    3.935436
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.875028  see above
  kinetic energy EKIN   =        12.634868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240160 eV

  maximum distance moved by ions :      0.78E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   334.241
 mean temperature <T/S>/<1/S>  :   334.241

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.2633: real time      0.2859
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135984.30 KBytes
  max/ min on nodes  :       6995.09       4288.38

    ORTHCH:  cpu time      0.2849: real time      0.2871
     LOOP+:  cpu time     11.7497: real time     11.8748


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6946: real time      3.7273
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8593: real time      3.8935

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5594827E-03  (-0.1866245E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.8970947 magnetization 

  free energy =  -0.181087445265E+04  energy without entropy=  -0.181087445265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2950: real time      0.2974
  RMM-DIIS:  cpu time      1.4592: real time      1.4719
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9881: real time      2.0048

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1249859E-02  (-0.1334025E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.8979860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.181087570251E+04  energy without entropy=  -0.181087570251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2843: real time      0.2866
  RMM-DIIS:  cpu time      1.7296: real time      1.7451
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2471: real time      2.2666

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3565065E-03  (-0.3581690E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.8984399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890  0.6890

  free energy =  -0.181087605902E+04  energy without entropy=  -0.181087605902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.1441: real time      1.1545
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5825: real time      1.5964

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.1831564E-04  (-0.3557976E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.8984399 magnetization 

  free energy =  -0.181087607734E+04  energy without entropy=  -0.181087607734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8287: real time      0.8347
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.87607734 eV

  energy  without entropy=    -1810.87607734  energy(sigma->0) =    -1810.87607734
 
 d Force = 0.8402587E-03[-0.520E-01, 0.537E-01]  d Energy = 0.1049163E-02-0.209E-03
 d Force = 0.9517498E+00[ 0.726E+00, 0.118E+01]  d Ewald  = 0.9517877E+00-0.379E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.074295    1.106841
  FORCE total and by dimension   19.171046    3.994883
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.876077  see above
  kinetic energy EKIN   =        12.635576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240501 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2561: real time      0.3104
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135985.84 KBytes
  max/ min on nodes  :       6996.01       4287.90

    ORTHCH:  cpu time      0.2873: real time      0.2895
     LOOP+:  cpu time     11.4889: real time     11.6430


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6647: real time      3.6955
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8277: real time      3.8600

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1679196E-01  (-0.2206444E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.8994262 magnetization 

  free energy =  -0.181089285098E+04  energy without entropy=  -0.181089285098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0688
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2912: real time      0.2938
  RMM-DIIS:  cpu time      1.4660: real time      1.4784
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9936: real time      2.0102

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1292755E-02  (-0.1388940E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.8997877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718

  free energy =  -0.181089414374E+04  energy without entropy=  -0.181089414374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2939: real time      0.2962
  RMM-DIIS:  cpu time      1.7457: real time      1.7608
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2729: real time      2.2922

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3586091E-03  (-0.3602389E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.8997958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945  0.6945

  free energy =  -0.181089450234E+04  energy without entropy=  -0.181089450234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2831: real time      0.2857
  RMM-DIIS:  cpu time      1.1625: real time      1.1728
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6025: real time      1.6166

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1588616E-04  (-0.3614180E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.8997958 magnetization 

  free energy =  -0.181089451823E+04  energy without entropy=  -0.181089451823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8411: real time      0.8469
    FORCOR:  cpu time      0.1405: real time      0.1412
    FORHAR:  cpu time      0.0747: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.89451823 eV

  energy  without entropy=    -1810.89451823  energy(sigma->0) =    -1810.89451823
 
 d Force = 0.1825011E-01[-0.354E-01, 0.719E-01]  d Energy = 0.1844090E-01-0.191E-03
 d Force = 0.1171133E+01[ 0.936E+00, 0.141E+01]  d Ewald  = 0.1171157E+01-0.231E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0913


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.062978    1.102488
  FORCE total and by dimension   19.095646    3.994933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.894518  see above
  kinetic energy EKIN   =        12.653612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.240907 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2550: real time      0.2947
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135977.66 KBytes
  max/ min on nodes  :       6996.46       4285.89

    ORTHCH:  cpu time      0.2853: real time      0.2874
     LOOP+:  cpu time     11.5702: real time     11.7076


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.6152: real time      3.6446
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7798: real time      3.8108

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3061208E-01  (-0.2447646E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9000717 magnetization 

  free energy =  -0.181092511443E+04  energy without entropy=  -0.181092511443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0715
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.4891: real time      1.5021
    ORTHCH:  cpu time      0.0714: real time      0.0718
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0144: real time      2.0362

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1322486E-02  (-0.1399388E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9011856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.181092643691E+04  energy without entropy=  -0.181092643691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.7211: real time      1.7365
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2374: real time      2.2567

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3490112E-03  (-0.3472367E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9017797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716  0.6716

  free energy =  -0.181092678592E+04  energy without entropy=  -0.181092678592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.1959: real time      1.2073
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6353: real time      1.6504

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.2141374E-04  (-0.3706773E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9017797 magnetization 

  free energy =  -0.181092680734E+04  energy without entropy=  -0.181092680734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8087: real time      0.8146
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.92680734 eV

  energy  without entropy=    -1810.92680734  energy(sigma->0) =    -1810.92680734
 
 d Force = 0.3209507E-01[-0.226E-01, 0.868E-01]  d Energy = 0.3228911E-01-0.194E-03
 d Force = 0.1351687E+01[ 0.111E+01, 0.160E+01]  d Ewald  = 0.1351704E+01-0.172E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: 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     3.981739    1.096357
  FORCE total and by dimension   18.989457    3.926755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.926807  see above
  kinetic energy EKIN   =        12.685427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.241381 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2565: real time      0.2954
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135975.66 KBytes
  max/ min on nodes  :       6996.48       4286.23

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     11.4871: real time     11.6358


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6281: real time      3.6591
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0769: real time      0.0775
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7952: real time      3.8278

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4004790E-01  (-0.1893736E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -31.9024316 magnetization 

  free energy =  -0.181096683382E+04  energy without entropy=  -0.181096683382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2893: real time      0.2915
  RMM-DIIS:  cpu time      1.6029: real time      1.6158
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0832: real time      0.0838
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1348: real time      2.1517

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1233855E-02  (-0.1330417E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -31.9028838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6153
  0.6153

  free energy =  -0.181096806768E+04  energy without entropy=  -0.181096806768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.1003
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2819: real time      0.2844
  RMM-DIIS:  cpu time      1.7352: real time      1.7505
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2846: real time      2.3042

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3315521E-03  (-0.3371145E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -31.9030076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549  0.6549

  free energy =  -0.181096839923E+04  energy without entropy=  -0.181096839923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.1468: real time      1.1570
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5873: real time      1.6010

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.1054371E-04  (-0.3389793E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -31.9030076 magnetization 

  free energy =  -0.181096840977E+04  energy without entropy=  -0.181096840977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.7984: real time      0.8041
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.96840977 eV

  energy  without entropy=    -1810.96840977  energy(sigma->0) =    -1810.96840977
 
 d Force = 0.4139092E-01[-0.145E-01, 0.973E-01]  d Energy = 0.4160244E-01-0.212E-03
 d Force = 0.1486395E+01[ 0.123E+01, 0.174E+01]  d Ewald  = 0.1486405E+01-0.975E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     3.841093    1.089171
  FORCE total and by dimension   18.865001    3.798912
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.968410  see above
  kinetic energy EKIN   =        12.726497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.241912 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2522: real time      0.2949
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135970.62 KBytes
  max/ min on nodes  :       6996.86       4287.96

    ORTHCH:  cpu time      0.2828: real time      0.2849
     LOOP+:  cpu time     11.5734: real time     11.7139


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7651: real time      3.7950
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9278: real time      3.9593

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4404410E-01  (-0.1908028E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9026211 magnetization 

  free energy =  -0.181101244333E+04  energy without entropy=  -0.181101244333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2936: real time      0.2960
  RMM-DIIS:  cpu time      1.5337: real time      1.5468
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0631: real time      2.0804

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1366037E-02  (-0.1507904E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9042396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.181101380937E+04  energy without entropy=  -0.181101380937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.7440: real time      1.7590
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2601: real time      2.2792

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3944987E-03  (-0.4011775E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9049691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  0.7894  0.7894

  free energy =  -0.181101420386E+04  energy without entropy=  -0.181101420386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0691
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.1655: real time      1.1757
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6054: real time      1.6197

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.1162539E-04  (-0.4023547E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9049691 magnetization 

  free energy =  -0.181101421549E+04  energy without entropy=  -0.181101421549E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.7998: real time      0.8057
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0598: real time      0.0600
    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  =     -1811.01421549 eV

  energy  without entropy=    -1811.01421549  energy(sigma->0) =    -1811.01421549
 
 d Force = 0.4559986E-01[-0.116E-01, 0.103E+00]  d Energy = 0.4580572E-01-0.206E-03
 d Force = 0.1570800E+01[ 0.130E+01, 0.184E+01]  d Ewald  = 0.1570797E+01 0.256E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.648417    1.081413
  FORCE total and by dimension   18.730631    3.616312
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.014215  see above
  kinetic energy EKIN   =        12.771759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.242456 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2578: real time      0.2769
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135970.62 KBytes
  max/ min on nodes  :       6996.38       4287.87

    ORTHCH:  cpu time      0.3523: real time      0.3549
     LOOP+:  cpu time     11.7064: real time     11.8244


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.6656: real time      3.6961
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8282: real time      3.8601

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4268008E-01  (-0.2357215E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -31.9048210 magnetization 

  free energy =  -0.181105688394E+04  energy without entropy=  -0.181105688394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.3076: real time      0.3101
  RMM-DIIS:  cpu time      1.5244: real time      1.5395
    ORTHCH:  cpu time      0.0720: real time      0.0725
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0672: real time      2.0865

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1599383E-02  (-0.1747273E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -31.9058370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734

  free energy =  -0.181105848333E+04  energy without entropy=  -0.181105848333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.7453: real time      1.7605
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2618: real time      2.2811

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4513377E-03  (-0.4541980E-03)
 number of electron    1199.9999950 magnetization 
 augmentation part      -31.9061177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7443
  0.7443  0.7443

  free energy =  -0.181105893467E+04  energy without entropy=  -0.181105893467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0199: real time      0.0201
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.2162: real time      1.2274
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6562: real time      1.6709

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.1840950E-04  (-0.4581235E-04)
 number of electron    1199.9999950 magnetization 
 augmentation part      -31.9061177 magnetization 

  free energy =  -0.181105895307E+04  energy without entropy=  -0.181105895307E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.7988: real time      0.8044
    FORCOR:  cpu time      0.1237: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1811.05895307 eV

  energy  without entropy=    -1811.05895307  energy(sigma->0) =    -1811.05895307
 
 d Force = 0.4455034E-01[-0.139E-01, 0.103E+00]  d Energy = 0.4473759E-01-0.187E-03
 d Force = 0.1602855E+01[ 0.132E+01, 0.188E+01]  d Ewald  = 0.1602840E+01 0.154E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.1079


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.421013    1.073860
  FORCE total and by dimension   18.599801    3.392458
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.058953  see above
  kinetic energy EKIN   =        12.815978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.242976 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2566: real time      0.2907
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135978.63 KBytes
  max/ min on nodes  :       6996.97       4290.05

    ORTHCH:  cpu time      0.3151: real time      0.3173
     LOOP+:  cpu time     11.6249: real time     11.7732


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6814: real time      3.7105
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8448: real time      3.8754

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3695075E-01  (-0.2263130E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -31.9060520 magnetization 

  free energy =  -0.181109588541E+04  energy without entropy=  -0.181109588541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2906: real time      0.2929
  RMM-DIIS:  cpu time      1.5022: real time      1.5149
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0271: real time      2.0438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1316264E-02  (-0.1411608E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -31.9074504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606

  free energy =  -0.181109720168E+04  energy without entropy=  -0.181109720168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.7366: real time      1.7517
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2532: real time      2.2722

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3649568E-03  (-0.3653792E-03)
 number of electron    1199.9999947 magnetization 
 augmentation part      -31.9081485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7048
  0.7048  0.7048

  free energy =  -0.181109756664E+04  energy without entropy=  -0.181109756664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3620: real time      0.3646
  RMM-DIIS:  cpu time      1.1980: real time      1.2083
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7170: real time      1.7310

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1845545E-04  (-0.3667699E-04)
 number of electron    1199.9999947 magnetization 
 augmentation part      -31.9081485 magnetization 

  free energy =  -0.181109758509E+04  energy without entropy=  -0.181109758509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8032: real time      0.8092
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.09758509 eV

  energy  without entropy=    -1811.09758509  energy(sigma->0) =    -1811.09758509
 
 d Force = 0.3846368E-01[-0.212E-01, 0.981E-01]  d Energy = 0.3863202E-01-0.168E-03
 d Force = 0.1583012E+01[ 0.129E+01, 0.188E+01]  d Ewald  = 0.1582985E+01 0.268E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.169472    1.066755
  FORCE total and by dimension   18.476742    3.133517
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.097585  see above
  kinetic energy EKIN   =        12.854136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.243449 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2559: real time      0.2996
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135968.80 KBytes
  max/ min on nodes  :       6996.97       4290.17

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time     11.6272: real time     11.7657


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0868
    SETDIJ:  cpu time      0.0369: real time      0.0371
     EDDAV:  cpu time      4.5347: real time      4.5685
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.7342: real time      4.7696

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2639954E-01  (-0.1646188E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -31.9085680 magnetization 

  free energy =  -0.181112396617E+04  energy without entropy=  -0.181112396617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0900
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2894: real time      0.2916
  RMM-DIIS:  cpu time      1.4921: real time      1.5057
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0404: real time      2.0580

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1215519E-02  (-0.1325507E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -31.9092520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.181112518169E+04  energy without entropy=  -0.181112518169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0707
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2807: real time      0.2829
  RMM-DIIS:  cpu time      1.7263: real time      1.7415
    ORTHCH:  cpu time      0.0725: real time      0.0729
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2423: real time      2.2657

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3415162E-03  (-0.3447905E-03)
 number of electron    1199.9999944 magnetization 
 augmentation part      -31.9094515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809  0.6809

  free energy =  -0.181112552321E+04  energy without entropy=  -0.181112552321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2846: real time      0.2868
  RMM-DIIS:  cpu time      1.1580: real time      1.1684
    ORTHCH:  cpu time      0.0886: real time      0.0901
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6346

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.1394747E-04  (-0.3433944E-04)
 number of electron    1199.9999944 magnetization 
 augmentation part      -31.9094515 magnetization 

  free energy =  -0.181112553715E+04  energy without entropy=  -0.181112553715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1026: real time      0.1032
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8090: real time      0.8149
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1811.12553715 eV

  energy  without entropy=    -1811.12553715  energy(sigma->0) =    -1811.12553715
 
 d Force = 0.2776200E-01[-0.329E-01, 0.884E-01]  d Energy = 0.2795206E-01-0.190E-03
 d Force = 0.1514194E+01[ 0.121E+01, 0.182E+01]  d Ewald  = 0.1514160E+01 0.333E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.912839    1.060729
  FORCE total and by dimension   18.372371    2.851861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.125537  see above
  kinetic energy EKIN   =        12.881636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.243901 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2586: real time      0.2761
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135959.58 KBytes
  max/ min on nodes  :       6998.48       4288.02

    ORTHCH:  cpu time      0.2833: real time      0.2854
     LOOP+:  cpu time     12.4578: real time     12.5813


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7059: real time      3.7366
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8692: real time      3.9016

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1174608E-01  (-0.1761772E-02)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.9094311 magnetization 

  free energy =  -0.181113726929E+04  energy without entropy=  -0.181113726929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0983: real time      0.0998
    SETDIJ:  cpu time      0.0198: real time      0.0200
    EDDIAG:  cpu time      0.2919: real time      0.2943
  RMM-DIIS:  cpu time      1.5414: real time      1.5545
    ORTHCH:  cpu time      0.0905: real time      0.0911
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.0804: real time      0.0809
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1271: real time      2.1453

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1296816E-02  (-0.1395378E-02)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.9108445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592

  free energy =  -0.181113856610E+04  energy without entropy=  -0.181113856610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3633: real time      0.3675
  RMM-DIIS:  cpu time      1.7398: real time      1.7555
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3361: real time      2.3578

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3696172E-03  (-0.3728985E-03)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.9115474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043  0.7043

  free energy =  -0.181113893572E+04  energy without entropy=  -0.181113893572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2872: real time      0.2894
  RMM-DIIS:  cpu time      1.1712: real time      1.1817
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6142: real time      1.6283

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1746492E-04  (-0.3665409E-04)
 number of electron    1199.9999945 magnetization 
 augmentation part      -31.9115474 magnetization 

  free energy =  -0.181113895319E+04  energy without entropy=  -0.181113895319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8011: real time      0.8071
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1811.13895319 eV

  energy  without entropy=    -1811.13895319  energy(sigma->0) =    -1811.13895319
 
 d Force = 0.1324472E-01[-0.481E-01, 0.746E-01]  d Energy = 0.1341603E-01-0.171E-03
 d Force = 0.1401509E+01[ 0.109E+01, 0.171E+01]  d Ewald  = 0.1401466E+01 0.427E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     2.666404    1.056061
  FORCE total and by dimension   18.291508    2.556617
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.138953  see above
  kinetic energy EKIN   =        12.894677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.244276 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2564: real time      0.3022
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135952.90 KBytes
  max/ min on nodes  :       6998.91       4286.36

    ORTHCH:  cpu time      0.2853: real time      0.2875
     LOOP+:  cpu time     11.7293: real time     11.8764


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0688
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time      5.8265: real time      5.8658
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9902: real time      6.0311

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6196608E-02  (-0.1781495E-02)
 number of electron    1199.9999948 magnetization 
 augmentation part      -31.9121873 magnetization 

  free energy =  -0.181113273911E+04  energy without entropy=  -0.181113273911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0688
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2911: real time      0.2936
  RMM-DIIS:  cpu time      1.5086: real time      1.5217
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0345: real time      2.0519

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.1731605E-02  (-0.1850193E-02)
 number of electron    1199.9999948 magnetization 
 augmentation part      -31.9128510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6199
  0.6199

  free energy =  -0.181113447072E+04  energy without entropy=  -0.181113447072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.7370: real time      1.7528
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2528: real time      2.2728

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4581004E-03  (-0.4683071E-03)
 number of electron    1199.9999948 magnetization 
 augmentation part      -31.9130199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  0.6983  0.6983

  free energy =  -0.181113492882E+04  energy without entropy=  -0.181113492882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0951
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2810: real time      0.2833
  RMM-DIIS:  cpu time      1.2601: real time      1.2711
    ORTHCH:  cpu time      0.0740: real time      0.0744
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.7048: real time      1.7462

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2431212E-04  (-0.4529571E-04)
 number of electron    1199.9999948 magnetization 
 augmentation part      -31.9130199 magnetization 

  free energy =  -0.181113495313E+04  energy without entropy=  -0.181113495313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0775: real time      0.0780
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.7989: real time      0.8047
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1811.13495313 eV

  energy  without entropy=    -1811.13495313  energy(sigma->0) =    -1811.13495313
 
 d Force =-0.4176153E-02[-0.661E-01, 0.577E-01]  d Energy =-0.4000056E-02-0.176E-03
 d Force = 0.1251893E+01[ 0.935E+00, 0.157E+01]  d Ewald  = 0.1251842E+01 0.508E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.617626    1.052893
  FORCE total and by dimension   18.236647    2.548143
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.134953  see above
  kinetic energy EKIN   =        12.890358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.244595 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   330.694
 mean temperature <T/S>/<1/S>  :   330.694

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2657: real time      0.2875
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135950.00 KBytes
  max/ min on nodes  :       7001.38       4286.03

    ORTHCH:  cpu time      0.2833: real time      0.2855
     LOOP+:  cpu time     13.7738: real time     13.9297


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0690
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8426: real time      3.8752
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.0090: real time      4.0432

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2545364E-01  (-0.2817885E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.9138480 magnetization 

  free energy =  -0.181110947518E+04  energy without entropy=  -0.181110947518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0691
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2901: real time      0.2925
  RMM-DIIS:  cpu time      1.4717: real time      1.4844
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9980: real time      2.0147

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1571929E-02  (-0.1687163E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.9148752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595

  free energy =  -0.181111104711E+04  energy without entropy=  -0.181111104711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2828: real time      0.2850
  RMM-DIIS:  cpu time      1.7459: real time      1.7610
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2631: real time      2.2822

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4667477E-03  (-0.4677447E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.9153051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7266
  0.7266  0.7266

  free energy =  -0.181111151386E+04  energy without entropy=  -0.181111151386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2832: real time      0.2859
  RMM-DIIS:  cpu time      1.2376: real time      1.2483
    ORTHCH:  cpu time      0.0756: real time      0.0762
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6827: real time      1.6975

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2287039E-04  (-0.4331075E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -31.9153051 magnetization 

  free energy =  -0.181111153673E+04  energy without entropy=  -0.181111153673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0625: real time      0.0627
    FORNL :  cpu time      0.8036: real time      0.8096
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1811.11153673 eV

  energy  without entropy=    -1811.11153673  energy(sigma->0) =    -1811.11153673
 
 d Force =-0.2361457E-01[-0.858E-01, 0.386E-01]  d Energy =-0.2341640E-01-0.198E-03
 d Force = 0.1073637E+01[ 0.753E+00, 0.139E+01]  d Ewald  = 0.1073584E+01 0.532E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     2.615407    1.051441
  FORCE total and by dimension   18.211486    2.544927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.111537  see above
  kinetic energy EKIN   =        12.866671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.244866 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2564: real time      0.3142
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135952.91 KBytes
  max/ min on nodes  :       7001.90       4289.17

    ORTHCH:  cpu time      0.2869: real time      0.2891
     LOOP+:  cpu time     11.7533: real time     11.9106


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7318: real time      3.7628
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8968: real time      3.9292

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4558059E-01  (-0.2932602E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9172005 magnetization 

  free energy =  -0.181106593326E+04  energy without entropy=  -0.181106593326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.4717: real time      1.4845
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9954: real time      2.0124

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1485246E-02  (-0.1612390E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9173169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535

  free energy =  -0.181106741851E+04  energy without entropy=  -0.181106741851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.7508: real time      1.7658
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2659: real time      2.2849

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4278314E-03  (-0.4301433E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9171890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7318
  0.7318  0.7318

  free energy =  -0.181106784634E+04  energy without entropy=  -0.181106784634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0194
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.2446: real time      1.2552
    ORTHCH:  cpu time      0.1204: real time      0.1210
       DOS:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time      1.7405: real time      1.7551

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1828891E-04  (-0.4173565E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9171890 magnetization 

  free energy =  -0.181106786463E+04  energy without entropy=  -0.181106786463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0872: real time      0.0877
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7980: real time      0.8037
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.06786463 eV

  energy  without entropy=    -1811.06786463  energy(sigma->0) =    -1811.06786463
 
 d Force =-0.4388558E-01[-0.106E+00, 0.183E-01]  d Energy =-0.4367210E-01-0.213E-03
 d Force = 0.8761527E+00[ 0.553E+00, 0.120E+01]  d Ewald  = 0.8760989E+00 0.538E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0945: 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     2.574844    1.051567
  FORCE total and by dimension   18.213674    2.502960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.067865  see above
  kinetic energy EKIN   =        12.822781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245083 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2552: real time      0.2947
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135946.55 KBytes
  max/ min on nodes  :       7004.61       4291.09

    ORTHCH:  cpu time      0.2848: real time      0.2869
     LOOP+:  cpu time     11.6932: real time     11.8306


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0663
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6909: real time      3.7215
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8549: real time      3.8870

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6534512E-01  (-0.2083964E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9187442 magnetization 

  free energy =  -0.181100250122E+04  energy without entropy=  -0.181100250122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0884
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3320: real time      0.3347
  RMM-DIIS:  cpu time      1.4968: real time      1.5108
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0858: real time      2.1042

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1278811E-02  (-0.1388402E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9192755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.6449

  free energy =  -0.181100378003E+04  energy without entropy=  -0.181100378003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0716
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.7424: real time      1.7575
    ORTHCH:  cpu time      0.0700: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2576: real time      2.2811

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3777894E-03  (-0.3801763E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9195349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7388
  0.7388  0.7388

  free energy =  -0.181100415782E+04  energy without entropy=  -0.181100415782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3444: real time      0.3483
  RMM-DIIS:  cpu time      1.1750: real time      1.1852
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6764: real time      1.6918

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.1760642E-04  (-0.3701546E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -31.9195349 magnetization 

  free energy =  -0.181100417542E+04  energy without entropy=  -0.181100417542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8002: real time      0.8062
    FORCOR:  cpu time      0.1240: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1811.00417542 eV

  energy  without entropy=    -1811.00417542  energy(sigma->0) =    -1811.00417542
 
 d Force =-0.6390502E-01[-0.126E+00,-0.197E-02]  d Energy =-0.6368921E-01-0.216E-03
 d Force = 0.6694290E+00[ 0.347E+00, 0.991E+00]  d Ewald  = 0.6693812E+00 0.478E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.496948    1.053426
  FORCE total and by dimension   18.245878    2.423053
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.004175  see above
  kinetic energy EKIN   =        12.758943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245232 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2614: real time      0.2778
    FEWALD:  cpu time      0.0100: real time      0.0102

 real space projection operators:
  total allocation   :     135955.48 KBytes
  max/ min on nodes  :       7005.55       4289.03

    ORTHCH:  cpu time      0.2845: real time      0.2867
     LOOP+:  cpu time     11.6599: real time     11.7802


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7694: real time      3.8009
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9344: real time      3.9673

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.8420902E-01  (-0.1683847E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9217154 magnetization 

  free energy =  -0.181091994880E+04  energy without entropy=  -0.181091994880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0933
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.3389: real time      0.3417
  RMM-DIIS:  cpu time      1.5235: real time      1.5414
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1214: real time      2.1447

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.1423043E-02  (-0.1524529E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9215975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492

  free energy =  -0.181092137184E+04  energy without entropy=  -0.181092137184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2816: real time      0.2842
  RMM-DIIS:  cpu time      1.7365: real time      1.7540
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2509: real time      2.2729

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4067864E-03  (-0.4100946E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9214762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  0.7129  0.7129

  free energy =  -0.181092177863E+04  energy without entropy=  -0.181092177863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2812: real time      0.2837
  RMM-DIIS:  cpu time      1.1630: real time      1.1751
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6000: real time      1.6159

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2172100E-04  (-0.3886398E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9214762 magnetization 

  free energy =  -0.181092180035E+04  energy without entropy=  -0.181092180035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0752
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7981: real time      0.8047
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0600: real time      0.0604
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.92180035 eV

  energy  without entropy=    -1810.92180035  energy(sigma->0) =    -1810.92180035
 
 d Force =-0.8265407E-01[-0.144E+00,-0.212E-01]  d Energy =-0.8237508E-01-0.279E-03
 d Force = 0.4635831E+00[ 0.145E+00, 0.783E+00]  d Ewald  = 0.4635290E+00 0.541E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.477573    1.056766
  FORCE total and by dimension   18.303732    2.303802
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.921800  see above
  kinetic energy EKIN   =        12.676419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245381 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2545: real time      0.2987
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135942.27 KBytes
  max/ min on nodes  :       7005.35       4288.76

    ORTHCH:  cpu time      0.2982: real time      0.3004
     LOOP+:  cpu time     11.6966: real time     11.8513


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.9271: real time      3.9589
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0940: real time      4.1273

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1006157E+00  (-0.2488633E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9236276 magnetization 

  free energy =  -0.181082116295E+04  energy without entropy=  -0.181082116295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.4165: real time      0.4193
  RMM-DIIS:  cpu time      1.4730: real time      1.4857
    ORTHCH:  cpu time      0.0725: real time      0.0730
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1249: real time      2.1421

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1402075E-02  (-0.1472739E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9237673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7008
  0.7008

  free energy =  -0.181082256502E+04  energy without entropy=  -0.181082256502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.7419: real time      1.7573
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2575: real time      2.2769

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3924315E-03  (-0.3890323E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9238493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  0.7096  0.7096

  free energy =  -0.181082295745E+04  energy without entropy=  -0.181082295745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2810: real time      0.2836
  RMM-DIIS:  cpu time      1.1784: real time      1.1892
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6304

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2627309E-04  (-0.3798484E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9238493 magnetization 

  free energy =  -0.181082298373E+04  energy without entropy=  -0.181082298373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0746
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8126: real time      0.8241
    FORCOR:  cpu time      0.1230: real time      0.1237
    FORHAR:  cpu time      0.0596: real time      0.0600
    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  =     -1810.82298373 eV

  energy  without entropy=    -1810.82298373  energy(sigma->0) =    -1810.82298373
 
 d Force =-0.9905638E-01[-0.160E+00,-0.384E-01]  d Energy =-0.9881662E-01-0.240E-03
 d Force = 0.2683714E+00[-0.453E-01, 0.582E+00]  d Ewald  = 0.2683110E+00 0.604E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0949


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.501697    1.061497
  FORCE total and by dimension   18.385672    2.157513
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.822984  see above
  kinetic energy EKIN   =        12.577552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245431 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2568: real time      0.2706
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135938.23 KBytes
  max/ min on nodes  :       7004.09       4290.13

    ORTHCH:  cpu time      0.2845: real time      0.2872
     LOOP+:  cpu time     11.9042: real time     12.0289


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.8604: real time      3.8931
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.0237: real time      4.0578

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1137789E+00  (-0.2048221E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9268796 magnetization 

  free energy =  -0.181070917852E+04  energy without entropy=  -0.181070917852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.4644: real time      1.4771
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9886: real time      2.0053

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1355423E-02  (-0.1424534E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9263446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.181071053394E+04  energy without entropy=  -0.181071053394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.7320: real time      1.7476
    ORTHCH:  cpu time      0.0717: real time      0.0723
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2478: real time      2.2672

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3791914E-03  (-0.3816264E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9260395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  0.6381  0.6381

  free energy =  -0.181071091313E+04  energy without entropy=  -0.181071091313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.1528: real time      1.1633
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5943: real time      1.6083

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.2317797E-04  (-0.3524329E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9260395 magnetization 

  free energy =  -0.181071093631E+04  energy without entropy=  -0.181071093631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8268: real time      0.8326
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.71093631 eV

  energy  without entropy=    -1810.71093631  energy(sigma->0) =    -1810.71093631
 
 d Force =-0.1122485E+00[-0.172E+00,-0.525E-01]  d Energy =-0.1120474E+00-0.201E-03
 d Force = 0.9287738E-01[-0.214E+00, 0.399E+00]  d Ewald  = 0.9281068E-01 0.667E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: 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     2.526885    1.067516
  FORCE total and by dimension   18.489911    2.204661
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.710936  see above
  kinetic energy EKIN   =        12.465545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245391 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2569: real time      0.2976
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135934.41 KBytes
  max/ min on nodes  :       7005.34       4290.41

    ORTHCH:  cpu time      0.2857: real time      0.2880
     LOOP+:  cpu time     11.6643: real time     11.8113


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7518: real time      3.7830
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9136: real time      3.9463

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1232523E+00  (-0.2192666E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9290789 magnetization 

  free energy =  -0.181058766079E+04  energy without entropy=  -0.181058766079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2931: real time      0.2956
  RMM-DIIS:  cpu time      1.4745: real time      1.4878
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0024: real time      2.0198

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.1499403E-02  (-0.1557265E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9286720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6020

  free energy =  -0.181058916019E+04  energy without entropy=  -0.181058916019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2932: real time      0.2957
  RMM-DIIS:  cpu time      1.7549: real time      1.7701
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2835: real time      2.3028

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4073799E-03  (-0.4107646E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9284019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  0.5915  0.5915

  free energy =  -0.181058956757E+04  energy without entropy=  -0.181058956757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.1829: real time      1.1936
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6221: real time      1.6364

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2735374E-04  (-0.3875187E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9284019 magnetization 

  free energy =  -0.181058959492E+04  energy without entropy=  -0.181058959492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8642: real time      0.8704
    FORCOR:  cpu time      0.1396: real time      0.1402
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.58959492 eV

  energy  without entropy=    -1810.58959492  energy(sigma->0) =    -1810.58959492
 
 d Force =-0.1215573E+00[-0.180E+00,-0.629E-01]  d Energy =-0.1213414E+00-0.216E-03
 d Force =-0.5498173E-01[-0.353E+00, 0.243E+00]  d Ewald  =-0.5505812E-01 0.764E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: 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     2.551065    1.074384
  FORCE total and by dimension   18.608878    2.259601
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.589595  see above
  kinetic energy EKIN   =        12.344268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245327 eV

  maximum distance moved by ions :      0.75E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2585: real time      0.3102
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135931.21 KBytes
  max/ min on nodes  :       7007.64       4287.23

    ORTHCH:  cpu time      0.2884: real time      0.2907
     LOOP+:  cpu time     11.6871: real time     11.8377


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6584: real time      3.6892
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8209: real time      3.8531

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1278111E+00  (-0.2502706E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9314339 magnetization 

  free energy =  -0.181046175642E+04  energy without entropy=  -0.181046175642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0658
    SETDIJ:  cpu time      0.0196: real time      0.0198
    EDDIAG:  cpu time      0.2939: real time      0.2961
  RMM-DIIS:  cpu time      1.4876: real time      1.5011
    ORTHCH:  cpu time      0.0696: real time      0.0701
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0151: real time      2.0325

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1367182E-02  (-0.1480539E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9307539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.181046312361E+04  energy without entropy=  -0.181046312361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.1002
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2904: real time      0.2929
  RMM-DIIS:  cpu time      1.7387: real time      1.7539
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2953: real time      2.3147

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3705142E-03  (-0.3759193E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9303297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298  0.7298

  free energy =  -0.181046349412E+04  energy without entropy=  -0.181046349412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0727
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2898: real time      0.2922
  RMM-DIIS:  cpu time      1.2540: real time      1.2675
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7014: real time      1.7233

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.9918629E-05  (-0.3927211E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9303297 magnetization 

  free energy =  -0.181046350404E+04  energy without entropy=  -0.181046350404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7992: real time      0.8049
    FORCOR:  cpu time      0.1238: real time      0.1243
    FORHAR:  cpu time      0.0613: real time      0.0616
    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  =     -1810.46350404 eV

  energy  without entropy=    -1810.46350404  energy(sigma->0) =    -1810.46350404
 
 d Force =-0.1263421E+00[-0.184E+00,-0.689E-01]  d Energy =-0.1260909E+00-0.251E-03
 d Force =-0.1689878E+00[-0.456E+00, 0.119E+00]  d Ewald  =-0.1690750E+00 0.872E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.574481    1.081731
  FORCE total and by dimension   18.736127    2.305431
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.463504  see above
  kinetic energy EKIN   =        12.218228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245276 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2570: real time      0.2729
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135933.14 KBytes
  max/ min on nodes  :       7008.72       4288.70

    ORTHCH:  cpu time      0.2842: real time      0.2864
     LOOP+:  cpu time     11.6158: real time     11.7372


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6172: real time      3.6478
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7799: real time      3.8121

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1274588E+00  (-0.2439253E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9333295 magnetization 

  free energy =  -0.181033603529E+04  energy without entropy=  -0.181033603529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0201: real time      0.0202
    EDDIAG:  cpu time      0.2924: real time      0.2947
  RMM-DIIS:  cpu time      1.6227: real time      1.6363
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1508: real time      2.1684

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1301655E-02  (-0.1440962E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9327942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6450
  0.6450

  free energy =  -0.181033733694E+04  energy without entropy=  -0.181033733694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0918
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2843: real time      0.2867
  RMM-DIIS:  cpu time      1.7221: real time      1.7372
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2643: real time      2.2840

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3631493E-03  (-0.3656424E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9324966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8262
  0.8262  0.8262

  free energy =  -0.181033770009E+04  energy without entropy=  -0.181033770009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2830: real time      0.2855
  RMM-DIIS:  cpu time      1.1849: real time      1.1956
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6238: real time      1.6383

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1140403E-04  (-0.4126218E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9324966 magnetization 

  free energy =  -0.181033771149E+04  energy without entropy=  -0.181033771149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.8023: real time      0.8084
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1810.33771149 eV

  energy  without entropy=    -1810.33771149  energy(sigma->0) =    -1810.33771149
 
 d Force =-0.1260123E+00[-0.182E+00,-0.700E-01]  d Energy =-0.1257925E+00-0.220E-03
 d Force =-0.2447467E+00[-0.522E+00, 0.320E-01]  d Ewald  =-0.2448394E+00 0.927E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0948


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.592907    1.089105
  FORCE total and by dimension   18.863853    2.340296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.337711  see above
  kinetic energy EKIN   =        12.092518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245193 eV

  maximum distance moved by ions :      0.74E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2563: real time      0.3021
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135925.06 KBytes
  max/ min on nodes  :       7009.97       4288.41

    ORTHCH:  cpu time      0.2860: real time      0.2883
     LOOP+:  cpu time     11.6048: real time     11.7493


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.7305: real time      3.7624
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8943: real time      3.9277

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1222907E+00  (-0.1614547E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9353525 magnetization 

  free energy =  -0.181021540942E+04  energy without entropy=  -0.181021540942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0695
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2939: real time      0.2962
  RMM-DIIS:  cpu time      1.5490: real time      1.5625
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0776: real time      0.0780
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0811: real time      2.0986

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) :-0.1519483E-02  (-0.1633189E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9346409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  0.6229

  free energy =  -0.181021692890E+04  energy without entropy=  -0.181021692890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2859: real time      0.2882
  RMM-DIIS:  cpu time      1.7442: real time      1.7594
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2630: real time      2.2823

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4340275E-03  (-0.4415611E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9344243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  0.7307  0.7307

  free energy =  -0.181021736293E+04  energy without entropy=  -0.181021736293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2875: real time      0.2898
  RMM-DIIS:  cpu time      1.1737: real time      1.1844
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6183: real time      1.6326

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.1984895E-04  (-0.4161941E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9344243 magnetization 

  free energy =  -0.181021738278E+04  energy without entropy=  -0.181021738278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.7973: real time      0.8032
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.21738278 eV

  energy  without entropy=    -1810.21738278  energy(sigma->0) =    -1810.21738278
 
 d Force =-0.1205592E+00[-0.175E+00,-0.658E-01]  d Energy =-0.1203287E+00-0.230E-03
 d Force =-0.2801921E+00[-0.546E+00,-0.143E-01]  d Ewald  =-0.2802944E+00 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.606623    1.096196
  FORCE total and by dimension   18.986680    2.363581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.217383  see above
  kinetic energy EKIN   =        11.972247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245136 eV

  maximum distance moved by ions :      0.74E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   322.894
 mean temperature <T/S>/<1/S>  :   322.894

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2832: real time      0.3327
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135923.09 KBytes
  max/ min on nodes  :       7012.78       4289.91

    ORTHCH:  cpu time      0.3537: real time      0.3562
     LOOP+:  cpu time     11.7308: real time     11.8800


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0765
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6960: real time      3.7273
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0875: real time      0.0886
    MIXING:  cpu time      0.0057: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      3.8847: real time      3.9181

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1119666E+00  (-0.2425574E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9370944 magnetization 

  free energy =  -0.181010539632E+04  energy without entropy=  -0.181010539632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0937
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3083: real time      0.3109
  RMM-DIIS:  cpu time      1.4701: real time      1.4833
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0388: real time      2.0563

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1375577E-02  (-0.1447185E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9365023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  0.7297

  free energy =  -0.181010677190E+04  energy without entropy=  -0.181010677190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.7458: real time      1.7615
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2620: real time      2.2817

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4006028E-03  (-0.3990855E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9361956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  0.7188  0.7188

  free energy =  -0.181010717250E+04  energy without entropy=  -0.181010717250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2851
  RMM-DIIS:  cpu time      1.1863: real time      1.1974
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6252: real time      1.6405

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2474889E-04  (-0.3748318E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9361956 magnetization 

  free energy =  -0.181010719725E+04  energy without entropy=  -0.181010719725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0745
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7992: real time      0.8053
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.10719725 eV

  energy  without entropy=    -1810.10719725  energy(sigma->0) =    -1810.10719725
 
 d Force =-0.1103496E+00[-0.164E+00,-0.568E-01]  d Energy =-0.1101855E+00-0.164E-03
 d Force =-0.2754438E+00[-0.531E+00,-0.199E-01]  d Ewald  =-0.2755602E+00 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.614357    1.102355
  FORCE total and by dimension   19.093351    2.374965
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.107197  see above
  kinetic energy EKIN   =        11.862147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245050 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2566: real time      0.3003
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135922.63 KBytes
  max/ min on nodes  :       7013.94       4289.59

    ORTHCH:  cpu time      0.3120: real time      0.3143
     LOOP+:  cpu time     11.6260: real time     11.7707


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7174: real time      3.7488
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8816: real time      3.9146

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.9690543E-01  (-0.1512622E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9387815 magnetization 

  free energy =  -0.181001026707E+04  energy without entropy=  -0.181001026707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2901: real time      0.2927
  RMM-DIIS:  cpu time      1.4727: real time      1.4855
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9964: real time      2.0135

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1056641E-02  (-0.1124442E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9380899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  0.7258

  free energy =  -0.181001132371E+04  energy without entropy=  -0.181001132371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2840: real time      0.2864
  RMM-DIIS:  cpu time      1.7415: real time      1.7569
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2592: real time      2.2786

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.2985879E-03  (-0.3027753E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9376752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399  0.6399

  free energy =  -0.181001162230E+04  energy without entropy=  -0.181001162230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0950
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3367: real time      0.3391
  RMM-DIIS:  cpu time      1.1148: real time      1.1246
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6359: real time      1.6495

 eigenvalue-minimisations  :  1078
 total energy-change (2. order) :-0.1726254E-04  (-0.2909578E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9376752 magnetization 

  free energy =  -0.181001163956E+04  energy without entropy=  -0.181001163956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7983: real time      0.8041
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.01163956 eV

  energy  without entropy=    -1810.01163956  energy(sigma->0) =    -1810.01163956
 
 d Force =-0.9576944E-01[-0.148E+00,-0.434E-01]  d Energy =-0.9555769E-01-0.212E-03
 d Force =-0.2331014E+00[-0.479E+00, 0.129E-01]  d Ewald  =-0.2332214E+00 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0942


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.717363    1.107346
  FORCE total and by dimension   19.179803    2.375306
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.011640  see above
  kinetic energy EKIN   =        11.766569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245070 eV

  maximum distance moved by ions :      0.74E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2558: real time      0.2969
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135922.52 KBytes
  max/ min on nodes  :       7012.80       4287.19

    ORTHCH:  cpu time      0.3371: real time      0.3395
     LOOP+:  cpu time     11.6061: real time     11.7456


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0885
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.8357: real time      3.8802
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0220: real time      4.0680

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7884063E-01  (-0.1178248E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9395253 magnetization 

  free energy =  -0.180993278167E+04  energy without entropy=  -0.180993278167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2892: real time      0.2914
  RMM-DIIS:  cpu time      1.4646: real time      1.4772
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0939: real time      0.0953
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      2.0101: real time      2.0278

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9396506E-03  (-0.9925695E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9391209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.180993372132E+04  energy without entropy=  -0.180993372132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0740: real time      0.0748
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.7339: real time      1.7493
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2592: real time      2.2787

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.2579753E-03  (-0.2654749E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9388873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5587
  0.5587  0.5587

  free energy =  -0.180993397929E+04  energy without entropy=  -0.180993397929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1158: real time      0.1167
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2858: real time      0.2880
  RMM-DIIS:  cpu time      1.0652: real time      1.0747
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5573: real time      1.5706

 eigenvalue-minimisations  :  1026
 total energy-change (2. order) :-0.1343825E-04  (-0.2536561E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9388873 magnetization 

  free energy =  -0.180993399273E+04  energy without entropy=  -0.180993399273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8602: real time      0.8665
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1809.93399273 eV

  energy  without entropy=    -1809.93399273  energy(sigma->0) =    -1809.93399273
 
 d Force =-0.7781322E-01[-0.129E+00,-0.261E-01]  d Energy =-0.7764683E-01-0.166E-03
 d Force =-0.1579380E+00[-0.396E+00, 0.801E-01]  d Ewald  =-0.1580566E+00 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     2.866586    1.110573
  FORCE total and by dimension   19.235681    2.415421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.933993  see above
  kinetic energy EKIN   =        11.688874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245119 eV

  maximum distance moved by ions :      0.74E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2591: real time      0.2745
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135923.00 KBytes
  max/ min on nodes  :       7011.98       4289.91

    ORTHCH:  cpu time      0.2883: real time      0.2907
     LOOP+:  cpu time     11.7056: real time     11.8361


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0687
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6335: real time      3.6651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.7992: real time      3.8323

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5886754E-01  (-0.1029966E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9402878 magnetization 

  free energy =  -0.180987511175E+04  energy without entropy=  -0.180987511175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2911: real time      0.2934
  RMM-DIIS:  cpu time      1.4826: real time      1.4956
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0081: real time      2.0251

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.1143746E-02  (-0.1249320E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9399492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5817
  0.5817

  free energy =  -0.180987625550E+04  energy without entropy=  -0.180987625550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3833: real time      0.3860
  RMM-DIIS:  cpu time      1.7775: real time      1.7934
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0737: real time      0.0741
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3946: real time      2.4149

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3073910E-03  (-0.3257435E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9398302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7168
  0.7168  0.7168

  free energy =  -0.180987656289E+04  energy without entropy=  -0.180987656289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0955
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.0807: real time      1.0902
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5483: real time      1.5623

 eigenvalue-minimisations  :  1042
 total energy-change (2. order) : 0.8079151E-06  (-0.3107378E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9398302 magnetization 

  free energy =  -0.180987656208E+04  energy without entropy=  -0.180987656208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7967: real time      0.8026
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.87656208 eV

  energy  without entropy=    -1809.87656208  energy(sigma->0) =    -1809.87656208
 
 d Force =-0.5757755E-01[-0.109E+00,-0.653E-02]  d Energy =-0.5743065E-01-0.147E-03
 d Force =-0.5640677E-01[-0.288E+00, 0.175E+00]  d Ewald  =-0.5652377E-01 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.991609    1.111925
  FORCE total and by dimension   19.259103    2.496888
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.876562  see above
  kinetic energy EKIN   =        11.631330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245232 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2568: real time      0.2773
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135918.62 KBytes
  max/ min on nodes  :       7012.86       4289.90

    ORTHCH:  cpu time      0.2864: real time      0.2887
     LOOP+:  cpu time     11.5300: real time     11.6489


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8066: real time      3.8383
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9690: real time      4.0022

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3784397E-01  (-0.1808328E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9409241 magnetization 

  free energy =  -0.180983871892E+04  energy without entropy=  -0.180983871892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2914: real time      0.2938
  RMM-DIIS:  cpu time      1.4693: real time      1.4819
    ORTHCH:  cpu time      0.0689: real time      0.0694
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9935: real time      2.0102

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1106979E-02  (-0.1235406E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9407201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.180983982590E+04  energy without entropy=  -0.180983982590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3927: real time      0.3955
  RMM-DIIS:  cpu time      1.7511: real time      1.7663
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3766: real time      2.3963

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3113494E-03  (-0.3210309E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9406031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7443
  0.7443  0.7443

  free energy =  -0.180984013725E+04  energy without entropy=  -0.180984013725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.1372: real time      1.1473
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5778: real time      1.5916

 eigenvalue-minimisations  :  1105
 total energy-change (2. order) :-0.9837313E-06  (-0.3361690E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9406031 magnetization 

  free energy =  -0.180984013824E+04  energy without entropy=  -0.180984013824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.8006: real time      0.8068
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.84013824 eV

  energy  without entropy=    -1809.84013824  energy(sigma->0) =    -1809.84013824
 
 d Force =-0.3653105E-01[-0.877E-01, 0.146E-01]  d Energy =-0.3642385E-01-0.107E-03
 d Force = 0.6351268E-01[-0.164E+00, 0.291E+00]  d Ewald  = 0.6340228E-01 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.090834    1.111203
  FORCE total and by dimension   19.246597    2.560892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.840138  see above
  kinetic energy EKIN   =        11.594740
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245398 eV

  maximum distance moved by ions :      0.72E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.5955: real time      0.6394
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135921.31 KBytes
  max/ min on nodes  :       7013.88       4289.79

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     12.0420: real time     12.1847


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.7792: real time      3.8114
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9433: real time      3.9770

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1729368E-01  (-0.1436569E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9410924 magnetization 

  free energy =  -0.180982284357E+04  energy without entropy=  -0.180982284357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0690
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.5184: real time      1.5314
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0451: real time      2.0637

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1061185E-02  (-0.1236045E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9410316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  0.6853

  free energy =  -0.180982390476E+04  energy without entropy=  -0.180982390476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2842
  RMM-DIIS:  cpu time      1.7416: real time      1.7565
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2568: real time      2.2758

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3220841E-03  (-0.3356008E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9411119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  0.7887  0.7887

  free energy =  -0.180982422684E+04  energy without entropy=  -0.180982422684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0680
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.1151: real time      1.1249
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5554: real time      1.5689

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) : 0.2093540E-05  (-0.3454737E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9411119 magnetization 

  free energy =  -0.180982422475E+04  energy without entropy=  -0.180982422475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7988: real time      0.8047
    FORCOR:  cpu time      0.1249: real time      0.1255
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1809.82422475 eV

  energy  without entropy=    -1809.82422475  energy(sigma->0) =    -1809.82422475
 
 d Force =-0.1605482E-01[-0.672E-01, 0.351E-01]  d Energy =-0.1591349E-01-0.141E-03
 d Force = 0.1929492E+00[-0.328E-01, 0.419E+00]  d Ewald  = 0.1928496E+00 0.997E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.161171    1.108553
  FORCE total and by dimension   19.200706    2.608235
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.824225  see above
  kinetic energy EKIN   =        11.578541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.245683 eV

  maximum distance moved by ions :      0.74E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2573: real time      0.3014
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135920.39 KBytes
  max/ min on nodes  :       7016.26       4289.17

    ORTHCH:  cpu time      0.2865: real time      0.2888
     LOOP+:  cpu time     11.5833: real time     11.7267


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.8481: real time      3.8803
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0750: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0113: real time      4.0451

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1292421E-02  (-0.1926481E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9408643 magnetization 

  free energy =  -0.180982551926E+04  energy without entropy=  -0.180982551926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0660
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2910: real time      0.2934
  RMM-DIIS:  cpu time      1.5109: real time      1.5239
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0337: real time      2.0509

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1177264E-02  (-0.1316018E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9411844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7397
  0.7397

  free energy =  -0.180982669652E+04  energy without entropy=  -0.180982669652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.7426: real time      1.7582
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2597: real time      2.2794

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3479921E-03  (-0.3541972E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9413196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6736
  0.6736  0.6736

  free energy =  -0.180982704452E+04  energy without entropy=  -0.180982704452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2853
  RMM-DIIS:  cpu time      1.1418: real time      1.1517
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5811: real time      1.5957

 eigenvalue-minimisations  :  1086
 total energy-change (2. order) :-0.1141895E-04  (-0.3178831E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9413196 magnetization 

  free energy =  -0.180982705594E+04  energy without entropy=  -0.180982705594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8025: real time      0.8086
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.82705594 eV

  energy  without entropy=    -1809.82705594  energy(sigma->0) =    -1809.82705594
 
 d Force = 0.2686677E-02[-0.490E-01, 0.544E-01]  d Energy = 0.2831189E-02-0.145E-03
 d Force = 0.3229545E+00[ 0.972E-01, 0.549E+00]  d Ewald  = 0.3228524E+00 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.207343    1.104261
  FORCE total and by dimension   19.126355    2.638973
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.827056  see above
  kinetic energy EKIN   =        11.581009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.246047 eV

  maximum distance moved by ions :      0.77E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.2570: real time      0.3030
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135921.51 KBytes
  max/ min on nodes  :       7015.84       4287.98

    ORTHCH:  cpu time      0.2858: real time      0.2880
     LOOP+:  cpu time     11.6685: real time     11.8145


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.7529: real time      3.7851
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9168: real time      3.9506

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1691626E-01  (-0.1722556E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9409333 magnetization 

  free energy =  -0.180984396078E+04  energy without entropy=  -0.180984396078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2919: real time      0.2944
  RMM-DIIS:  cpu time      1.4661: real time      1.4787
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9928: real time      2.0096

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1096843E-02  (-0.1183556E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9412048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  0.6786

  free energy =  -0.180984505763E+04  energy without entropy=  -0.180984505762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2874: real time      0.2898
  RMM-DIIS:  cpu time      1.8393: real time      1.8547
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3604: real time      2.3799

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.2987817E-03  (-0.3075339E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9413240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  0.5913  0.5913

  free energy =  -0.180984535641E+04  energy without entropy=  -0.180984535641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2909: real time      0.2944
  RMM-DIIS:  cpu time      1.1340: real time      1.1442
    ORTHCH:  cpu time      0.0719: real time      0.0724
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5826: real time      1.5977

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.1373544E-04  (-0.3100226E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9413240 magnetization 

  free energy =  -0.180984537014E+04  energy without entropy=  -0.180984537014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7990: real time      0.8048
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.84537014 eV

  energy  without entropy=    -1809.84537014  energy(sigma->0) =    -1809.84537014
 
 d Force = 0.1816731E-01[-0.345E-01, 0.708E-01]  d Energy = 0.1831421E-01-0.147E-03
 d Force = 0.4450178E+00[ 0.217E+00, 0.673E+00]  d Ewald  = 0.4449303E+00 0.875E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1174: real time      0.1184


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.231572    1.098453
  FORCE total and by dimension   19.025764    2.652460
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.845370  see above
  kinetic energy EKIN   =        11.598897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.246473 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2566: real time      0.3089
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135903.57 KBytes
  max/ min on nodes  :       7015.38       4289.14

    ORTHCH:  cpu time      0.2843: real time      0.2865
     LOOP+:  cpu time     11.7007: real time     11.8533


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time      3.6953: real time      3.7267
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8584: real time      3.8913

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2831820E-01  (-0.1158507E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9404874 magnetization 

  free energy =  -0.180987367460E+04  energy without entropy=  -0.180987367460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2929: real time      0.2951
  RMM-DIIS:  cpu time      1.4700: real time      1.4827
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9955: real time      2.0122

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.9722316E-03  (-0.1117832E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9410064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6736
  0.6736

  free energy =  -0.180987464684E+04  energy without entropy=  -0.180987464684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.8075: real time      1.8262
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3236: real time      2.3465

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.2770510E-03  (-0.2908655E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9411987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941  0.6941

  free energy =  -0.180987492389E+04  energy without entropy=  -0.180987492389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.0866: real time      1.0963
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5275: real time      1.5407

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) : 0.2001791E-05  (-0.2963928E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9411987 magnetization 

  free energy =  -0.180987492189E+04  energy without entropy=  -0.180987492189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8031: real time      0.8091
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1809.87492189 eV

  energy  without entropy=    -1809.87492189  energy(sigma->0) =    -1809.87492189
 
 d Force = 0.2943679E-01[-0.243E-01, 0.831E-01]  d Energy = 0.2955174E-01-0.115E-03
 d Force = 0.5517086E+00[ 0.321E+00, 0.783E+00]  d Ewald  = 0.5516233E+00 0.853E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0946: 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     3.228267    1.091877
  FORCE total and by dimension   18.911862    2.649240
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.874922  see above
  kinetic energy EKIN   =        11.628019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.246903 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.2584: real time      0.2734
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135911.34 KBytes
  max/ min on nodes  :       7015.23       4289.04

    ORTHCH:  cpu time      0.2885: real time      0.2907
     LOOP+:  cpu time     11.5293: real time     11.6460


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7116: real time      3.7420
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1215: real time      0.1221
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9222: real time      3.9541

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3479438E-01  (-0.1555660E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9401288 magnetization 

  free energy =  -0.180990971827E+04  energy without entropy=  -0.180990971827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.3978: real time      0.4004
  RMM-DIIS:  cpu time      1.4668: real time      1.4795
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1000: real time      2.1170

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1134466E-02  (-0.1358353E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9406042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015

  free energy =  -0.180991085274E+04  energy without entropy=  -0.180991085274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.7903: real time      1.8072
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0737: real time      0.0741
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3068: real time      2.3277

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3356149E-03  (-0.3506759E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9408633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  0.7937  0.7937

  free energy =  -0.180991118835E+04  energy without entropy=  -0.180991118835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0678
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.1681: real time      1.1783
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6095: real time      1.6232

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) : 0.5953203E-05  (-0.3897611E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9408633 magnetization 

  free energy =  -0.180991118240E+04  energy without entropy=  -0.180991118240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7990: real time      0.8047
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.91118240 eV

  energy  without entropy=    -1809.91118240  energy(sigma->0) =    -1809.91118240
 
 d Force = 0.3613596E-01[-0.186E-01, 0.908E-01]  d Energy = 0.3626051E-01-0.125E-03
 d Force = 0.6370265E+00[ 0.402E+00, 0.872E+00]  d Ewald  = 0.6369489E+00 0.776E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.208789    1.084907
  FORCE total and by dimension   18.791138    2.628773
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.911182  see above
  kinetic energy EKIN   =        11.663826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.247356 eV

  maximum distance moved by ions :      0.83E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   301.674
 mean temperature <T/S>/<1/S>  :   301.674

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2641: real time      0.3178
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135916.25 KBytes
  max/ min on nodes  :       7017.45       4290.94

    ORTHCH:  cpu time      0.2861: real time      0.2882
     LOOP+:  cpu time     11.7270: real time     11.8784


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.7975: real time      3.8291
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9594: real time      3.9924

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3670719E-01  (-0.1987464E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9392772 magnetization 

  free energy =  -0.180994789554E+04  energy without entropy=  -0.180994789554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0716: real time      0.0723
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2890: real time      0.2912
  RMM-DIIS:  cpu time      1.5135: real time      1.5284
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0431: real time      2.0620

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1133059E-02  (-0.1331411E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9400316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  0.7129

  free energy =  -0.180994902860E+04  energy without entropy=  -0.180994902860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0809
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.7245: real time      1.7398
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2544: real time      2.2749

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3364010E-03  (-0.3448624E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9404338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  0.7615  0.7615

  free energy =  -0.180994936500E+04  energy without entropy=  -0.180994936500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.1431: real time      1.1533
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5817: real time      1.5953

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) : 0.1662658E-05  (-0.3665351E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9404338 magnetization 

  free energy =  -0.180994936334E+04  energy without entropy=  -0.180994936334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8036: real time      0.8095
    FORCOR:  cpu time      0.1239: real time      0.1250
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.94936334 eV

  energy  without entropy=    -1809.94936334  energy(sigma->0) =    -1809.94936334
 
 d Force = 0.3807184E-01[-0.178E-01, 0.939E-01]  d Energy = 0.3818094E-01-0.109E-03
 d Force = 0.6967334E+00[ 0.456E+00, 0.937E+00]  d Ewald  = 0.6966511E+00 0.822E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     3.177151    1.078323
  FORCE total and by dimension   18.677100    2.591855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.949363  see above
  kinetic energy EKIN   =        11.701583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.247781 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2564: real time      0.3037
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135932.13 KBytes
  max/ min on nodes  :       7018.11       4292.02

    ORTHCH:  cpu time      0.2858: real time      0.2882
     LOOP+:  cpu time     11.6262: real time     11.7752


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7140: real time      3.7449
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8779: real time      3.9103

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3413515E-01  (-0.1861353E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9387816 magnetization 

  free energy =  -0.180998350016E+04  energy without entropy=  -0.180998350016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0681
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4547: real time      1.4672
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9818: real time      1.9982

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1069894E-02  (-0.1294758E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9395034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  0.7367

  free energy =  -0.180998457005E+04  energy without entropy=  -0.180998457005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.7535: real time      1.7686
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2681: real time      2.2872

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3217773E-03  (-0.3305878E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9399044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  0.8084  0.8084

  free energy =  -0.180998489183E+04  energy without entropy=  -0.180998489183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2837: real time      0.2860
  RMM-DIIS:  cpu time      1.1656: real time      1.1764
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6052: real time      1.6195

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) : 0.2196393E-05  (-0.3698016E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9399044 magnetization 

  free energy =  -0.180998488963E+04  energy without entropy=  -0.180998488963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8275: real time      0.8333
    FORCOR:  cpu time      0.1236: real time      0.1241
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.98488963 eV

  energy  without entropy=    -1809.98488963  energy(sigma->0) =    -1809.98488963
 
 d Force = 0.3540598E-01[-0.214E-01, 0.922E-01]  d Energy = 0.3552629E-01-0.120E-03
 d Force = 0.7285737E+00[ 0.483E+00, 0.974E+00]  d Ewald  = 0.7284970E+00 0.767E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0941


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.140149    1.072555
  FORCE total and by dimension   18.577192    2.541306
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.984890  see above
  kinetic energy EKIN   =        11.736707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.248183 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2578: real time      0.3126
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135935.16 KBytes
  max/ min on nodes  :       7019.58       4291.66

    ORTHCH:  cpu time      0.2830: real time      0.2851
     LOOP+:  cpu time     11.5430: real time     11.7012


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0661
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8771: real time      3.9081
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      4.0422: real time      4.0747

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2739489E-01  (-0.1485830E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9380199 magnetization 

  free energy =  -0.181001228671E+04  energy without entropy=  -0.181001228671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2913: real time      0.2940
  RMM-DIIS:  cpu time      2.1350: real time      2.1522
    ORTHCH:  cpu time      0.0784: real time      0.0800
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.6672: real time      2.6900

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1175095E-02  (-0.1330327E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9389288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  0.7342

  free energy =  -0.181001346181E+04  energy without entropy=  -0.181001346181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2839: real time      0.2863
  RMM-DIIS:  cpu time      1.7604: real time      1.7774
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2782: real time      2.2993

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3577788E-03  (-0.3612595E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9393292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7033
  0.7033  0.7033

  free energy =  -0.181001381959E+04  energy without entropy=  -0.181001381959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2802: real time      0.2954
  RMM-DIIS:  cpu time      1.1220: real time      1.1315
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5587: real time      1.5846

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1113705E-04  (-0.3494561E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9393292 magnetization 

  free energy =  -0.181001383072E+04  energy without entropy=  -0.181001383072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8012: real time      0.8070
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0613: real time      0.0616
    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  =     -1810.01383072 eV

  energy  without entropy=    -1810.01383072  energy(sigma->0) =    -1810.01383072
 
 d Force = 0.2877774E-01[-0.288E-01, 0.863E-01]  d Energy = 0.2894109E-01-0.163E-03
 d Force = 0.7321929E+00[ 0.482E+00, 0.982E+00]  d Ewald  = 0.7321193E+00 0.736E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: real time      1.1048


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.101203    1.068219
  FORCE total and by dimension   18.502097    2.479158
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.013831  see above
  kinetic energy EKIN   =        11.765260
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.248571 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2618: real time      0.4359
    FEWALD:  cpu time      0.0105: real time      0.0107

 real space projection operators:
  total allocation   :     135941.76 KBytes
  max/ min on nodes  :       7019.41       4290.30

    ORTHCH:  cpu time      0.2885: real time      0.2907
     LOOP+:  cpu time     12.3415: real time     13.6444


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6082: real time      3.6390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.7717: real time      3.8039

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1740268E-01  (-0.2458405E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9379240 magnetization 

  free energy =  -0.181003122227E+04  energy without entropy=  -0.181003122227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0878
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2935: real time      0.2958
  RMM-DIIS:  cpu time      1.4552: real time      1.4677
    ORTHCH:  cpu time      0.0692: real time      0.0698
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0019: real time      2.0194

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1364363E-02  (-0.1461927E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9385981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822

  free energy =  -0.181003258663E+04  energy without entropy=  -0.181003258663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.8541: real time      1.8947
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3686: real time      2.4132

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3559902E-03  (-0.3598914E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9389614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529  0.6529

  free energy =  -0.181003294262E+04  energy without entropy=  -0.181003294262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      1.1807: real time      1.1914
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6182: real time      1.6324

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.1736405E-04  (-0.3839117E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9389614 magnetization 

  free energy =  -0.181003295998E+04  energy without entropy=  -0.181003295998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0757
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8007: real time      0.8067
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.03295998 eV

  energy  without entropy=    -1810.03295998  energy(sigma->0) =    -1810.03295998
 
 d Force = 0.1895726E-01[-0.392E-01, 0.771E-01]  d Energy = 0.1912926E-01-0.172E-03
 d Force = 0.7088884E+00[ 0.455E+00, 0.963E+00]  d Ewald  = 0.7088174E+00 0.710E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.062053    1.065630
  FORCE total and by dimension   18.457249    2.454339
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.032960  see above
  kinetic energy EKIN   =        11.784060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.248900 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2573: real time      0.2733
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135938.12 KBytes
  max/ min on nodes  :       7021.03       4293.12

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     11.5905: real time     11.7301


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      4.7876: real time      4.8217
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.9513: real time      4.9869

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5439976E-02  (-0.2117517E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9376607 magnetization 

  free energy =  -0.181003838260E+04  energy without entropy=  -0.181003838260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0906
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      1.7597: real time      1.7676
  RMM-DIIS:  cpu time      1.4743: real time      1.4876
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.4915: real time      3.5146

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1389255E-02  (-0.1495325E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9381796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.181003977185E+04  energy without entropy=  -0.181003977185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.7401: real time      1.7559
    ORTHCH:  cpu time      0.0697: real time      0.0703
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2539: real time      2.2737

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3847687E-03  (-0.3937785E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9384248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461  0.6461

  free energy =  -0.181004015662E+04  energy without entropy=  -0.181004015662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2801: real time      0.2825
  RMM-DIIS:  cpu time      1.1762: real time      1.1866
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6135: real time      1.6275

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.1411315E-04  (-0.3782658E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9384248 magnetization 

  free energy =  -0.181004017073E+04  energy without entropy=  -0.181004017073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.8661: real time      0.8832
    FORCOR:  cpu time      0.1271: real time      0.1278
    FORHAR:  cpu time      0.0598: real time      0.0601
    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  =     -1810.04017073 eV

  energy  without entropy=    -1810.04017073  energy(sigma->0) =    -1810.04017073
 
 d Force = 0.7014790E-02[-0.514E-01, 0.654E-01]  d Energy = 0.7210749E-02-0.196E-03
 d Force = 0.6615198E+00[ 0.405E+00, 0.918E+00]  d Ewald  = 0.6614479E+00 0.719E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: 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     3.030494    1.064994
  FORCE total and by dimension   18.446235    2.439643
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.040171  see above
  kinetic energy EKIN   =        11.790993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249177 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2576: real time      0.3015
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135943.06 KBytes
  max/ min on nodes  :       7022.05       4291.24

    ORTHCH:  cpu time      0.2845: real time      0.2867
     LOOP+:  cpu time     14.1631: real time     14.3247


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7459: real time      3.7938
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9117: real time      3.9610

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7339172E-02  (-0.2424393E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9372068 magnetization 

  free energy =  -0.181003281745E+04  energy without entropy=  -0.181003281745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0683
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2913: real time      0.2935
  RMM-DIIS:  cpu time      1.4591: real time      1.4719
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9839: real time      2.0018

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1405063E-02  (-0.1584867E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9377131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.181003422251E+04  energy without entropy=  -0.181003422251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.7209: real time      1.7359
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0738: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2366: real time      2.2558

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3855225E-03  (-0.3956549E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9380868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  0.7509  0.7509

  free energy =  -0.181003460803E+04  energy without entropy=  -0.181003460803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2860: real time      0.2884
  RMM-DIIS:  cpu time      1.2336: real time      1.2449
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6765: real time      1.6914

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4046669E-05  (-0.4403693E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9380868 magnetization 

  free energy =  -0.181003461208E+04  energy without entropy=  -0.181003461208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8344: real time      0.8405
    FORCOR:  cpu time      0.1259: real time      0.1266
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.03461208 eV

  energy  without entropy=    -1810.03461208  energy(sigma->0) =    -1810.03461208
 
 d Force =-0.5706269E-02[-0.640E-01, 0.526E-01]  d Energy =-0.5558654E-02-0.148E-03
 d Force = 0.5939159E+00[ 0.336E+00, 0.852E+00]  d Ewald  = 0.5938537E+00 0.622E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.001794    1.066107
  FORCE total and by dimension   18.465513    2.502982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.034612  see above
  kinetic energy EKIN   =        11.785282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249330 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2567: real time      0.3130
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135946.88 KBytes
  max/ min on nodes  :       7018.97       4290.64

    ORTHCH:  cpu time      0.2870: real time      0.2893
     LOOP+:  cpu time     11.6287: real time     11.8011


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.6566: real time      3.6871
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8217: real time      3.8537

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1965471E-01  (-0.2271155E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9370944 magnetization 

  free energy =  -0.181001495332E+04  energy without entropy=  -0.181001495332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.4682: real time      1.4810
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0849: real time      0.0854
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0043: real time      2.0214

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1385878E-02  (-0.1571283E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9373089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.181001633920E+04  energy without entropy=  -0.181001633920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2852: real time      0.2875
  RMM-DIIS:  cpu time      1.7883: real time      1.8037
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3064: real time      2.3257

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4064787E-03  (-0.4119272E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9374429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  0.7839  0.7839

  free energy =  -0.181001674568E+04  energy without entropy=  -0.181001674568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.2329: real time      1.2440
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6723: real time      1.6870

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.9855459E-05  (-0.4506620E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9374429 magnetization 

  free energy =  -0.181001675553E+04  energy without entropy=  -0.181001675553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0479: real time      0.0480
    FORNL :  cpu time      0.8763: real time      0.8826
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0604: real time      0.0611
    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  =     -1810.01675553 eV

  energy  without entropy=    -1810.01675553  energy(sigma->0) =    -1810.01675553
 
 d Force =-0.1801552E-01[-0.760E-01, 0.399E-01]  d Energy =-0.1785654E-01-0.159E-03
 d Force = 0.5103720E+00[ 0.252E+00, 0.769E+00]  d Ewald  = 0.5103131E+00 0.589E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: 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     2.981010    1.069312
  FORCE total and by dimension   18.521034    2.577479
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.016756  see above
  kinetic energy EKIN   =        11.767339
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249417 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2575: real time      0.2984
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135944.70 KBytes
  max/ min on nodes  :       7019.50       4293.48

    ORTHCH:  cpu time      0.2848: real time      0.2873
     LOOP+:  cpu time     11.6636: real time     11.8041


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6339: real time      3.6652
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.7965: real time      3.8294

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3045039E-01  (-0.2614349E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9362775 magnetization 

  free energy =  -0.180998629529E+04  energy without entropy=  -0.180998629529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2921: real time      0.2947
  RMM-DIIS:  cpu time      1.4882: real time      1.5014
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0138: real time      2.0311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1390241E-02  (-0.1568126E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9366738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7100
  0.7100

  free energy =  -0.180998768553E+04  energy without entropy=  -0.180998768553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0655
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2815: real time      0.2839
  RMM-DIIS:  cpu time      1.7229: real time      1.7380
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2358: real time      2.2551

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3845259E-03  (-0.3880617E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9370055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  0.7477  0.7477

  free energy =  -0.180998807006E+04  energy without entropy=  -0.180998807006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2800: real time      0.2836
  RMM-DIIS:  cpu time      1.2578: real time      1.2855
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6945: real time      1.7270

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.1049692E-04  (-0.4314342E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9370055 magnetization 

  free energy =  -0.180998808055E+04  energy without entropy=  -0.180998808055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.7977: real time      0.8034
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1809.98808055 eV

  energy  without entropy=    -1809.98808055  energy(sigma->0) =    -1809.98808055
 
 d Force =-0.2882552E-01[-0.862E-01, 0.286E-01]  d Energy =-0.2867498E-01-0.151E-03
 d Force = 0.4155466E+00[ 0.158E+00, 0.673E+00]  d Ewald  = 0.4155015E+00 0.451E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.968770    1.074115
  FORCE total and by dimension   18.604222    2.650169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.988081  see above
  kinetic energy EKIN   =        11.738648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249432 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2598: real time      0.2746
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135949.65 KBytes
  max/ min on nodes  :       7019.48       4293.27

    ORTHCH:  cpu time      0.2850: real time      0.2872
     LOOP+:  cpu time     11.5315: real time     11.6679


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6882: real time      3.7201
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8534: real time      3.8868

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3870361E-01  (-0.1792083E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9360323 magnetization 

  free energy =  -0.180994936645E+04  energy without entropy=  -0.180994936645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1016
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2897: real time      0.2921
  RMM-DIIS:  cpu time      1.5912: real time      1.6053
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1501: real time      2.1684

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1366887E-02  (-0.1512764E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9362707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  0.6858

  free energy =  -0.180995073333E+04  energy without entropy=  -0.180995073333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2852: real time      0.2876
  RMM-DIIS:  cpu time      1.7439: real time      1.7592
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2616: real time      2.2812

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3920101E-03  (-0.3996942E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9363115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7463
  0.7463  0.7463

  free energy =  -0.180995112534E+04  energy without entropy=  -0.180995112534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2835: real time      0.2859
  RMM-DIIS:  cpu time      1.1488: real time      1.1596
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5881: real time      1.6026

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.1538698E-04  (-0.3851127E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9363115 magnetization 

  free energy =  -0.180995114073E+04  energy without entropy=  -0.180995114073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8041: real time      0.8102
    FORCOR:  cpu time      0.1228: real time      0.1235
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1809.95114073 eV

  energy  without entropy=    -1809.95114073  energy(sigma->0) =    -1809.95114073
 
 d Force =-0.3712882E-01[-0.937E-01, 0.194E-01]  d Energy =-0.3693982E-01-0.189E-03
 d Force = 0.3137971E+00[ 0.575E-01, 0.570E+00]  d Ewald  = 0.3137613E+00 0.358E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.963280    1.079937
  FORCE total and by dimension   18.705051    2.719671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.951141  see above
  kinetic energy EKIN   =        11.701703
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249438 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2581: real time      0.2729
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135956.09 KBytes
  max/ min on nodes  :       7019.51       4293.45

    ORTHCH:  cpu time      0.2877: real time      0.2900
     LOOP+:  cpu time     11.6782: real time     11.7942


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6971: real time      3.7291
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8615: real time      3.8950

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4389987E-01  (-0.2946123E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9353271 magnetization 

  free energy =  -0.180990722547E+04  energy without entropy=  -0.180990722547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.5224: real time      1.5359
    ORTHCH:  cpu time      0.0732: real time      0.0737
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0489: real time      2.0664

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1489018E-02  (-0.1637549E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9355489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  0.7547

  free energy =  -0.180990871449E+04  energy without entropy=  -0.180990871449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.7319: real time      1.7474
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2481: real time      2.2677

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4043226E-03  (-0.4018516E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9358344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7187
  0.7187  0.7187

  free energy =  -0.180990911881E+04  energy without entropy=  -0.180990911881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2857: real time      0.2882
  RMM-DIIS:  cpu time      1.2194: real time      1.2307
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6622: real time      1.6773

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2028488E-04  (-0.4389031E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9358344 magnetization 

  free energy =  -0.180990913910E+04  energy without entropy=  -0.180990913910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7978: real time      0.8038
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.90913910 eV

  energy  without entropy=    -1809.90913910  energy(sigma->0) =    -1809.90913910
 
 d Force =-0.4214038E-01[-0.977E-01, 0.134E-01]  d Energy =-0.4200163E-01-0.139E-03
 d Force = 0.2089466E+00[-0.451E-01, 0.463E+00]  d Ewald  = 0.2089270E+00 0.196E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: 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     2.966272    1.086700
  FORCE total and by dimension   18.822200    2.784443
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.909139  see above
  kinetic energy EKIN   =        11.659782
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249357 eV

  maximum distance moved by ions :      0.89E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.841
 mean temperature <T/S>/<1/S>  :   303.841

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2650: real time      0.3146
    FEWALD:  cpu time      0.0431: real time      0.0434

 real space projection operators:
  total allocation   :     135953.70 KBytes
  max/ min on nodes  :       7018.55       4293.79

    ORTHCH:  cpu time      0.3064: real time      0.3151
     LOOP+:  cpu time     11.6607: real time     11.8180


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.6029: real time      3.6335
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1209: real time      0.1217
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8134: real time      3.8458

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4480711E-01  (-0.1885617E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9352312 magnetization 

  free energy =  -0.180986431170E+04  energy without entropy=  -0.180986431170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.3072: real time      0.3098
  RMM-DIIS:  cpu time      1.4701: real time      1.4828
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0127: real time      2.0299

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1222702E-02  (-0.1280622E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9350259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389

  free energy =  -0.180986553440E+04  energy without entropy=  -0.180986553440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0686
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2814: real time      0.2839
  RMM-DIIS:  cpu time      1.7291: real time      1.7467
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2449: real time      2.2683

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3332759E-03  (-0.3366593E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9349388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5988
  0.5988  0.5988

  free energy =  -0.180986586768E+04  energy without entropy=  -0.180986586768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2818: real time      0.2843
  RMM-DIIS:  cpu time      1.1501: real time      1.1619
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5893: real time      1.6052

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.2183846E-04  (-0.3380644E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9349388 magnetization 

  free energy =  -0.180986588951E+04  energy without entropy=  -0.180986588951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0476
    FORNL :  cpu time      0.8031: real time      0.8099
    FORCOR:  cpu time      0.1232: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.86588951 eV

  energy  without entropy=    -1809.86588951  energy(sigma->0) =    -1809.86588951
 
 d Force =-0.4347386E-01[-0.981E-01, 0.111E-01]  d Energy =-0.4324958E-01-0.224E-03
 d Force = 0.1038293E+00[-0.147E+00, 0.355E+00]  d Ewald  = 0.1038189E+00 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.975930    1.093712
  FORCE total and by dimension   18.943645    2.846611
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.865890  see above
  kinetic energy EKIN   =        11.616544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249346 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2567: real time      0.2955
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135939.05 KBytes
  max/ min on nodes  :       7017.09       4292.67

    ORTHCH:  cpu time      0.3177: real time      0.3200
     LOOP+:  cpu time     11.4771: real time     11.6235


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0192
     EDDAV:  cpu time      3.6973: real time      3.7294
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8612: real time      3.8951

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4255538E-01  (-0.2662724E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9339010 magnetization 

  free energy =  -0.180982331230E+04  energy without entropy=  -0.180982331230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.2896: real time      0.2923
  RMM-DIIS:  cpu time      1.4940: real time      1.5073
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0177: real time      2.0354

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1389731E-02  (-0.1500197E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9340391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.6333

  free energy =  -0.180982470203E+04  energy without entropy=  -0.180982470203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.7367: real time      1.7523
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2517: real time      2.2714

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3640818E-03  (-0.3717627E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9341995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  0.6664  0.6664

  free energy =  -0.180982506611E+04  energy without entropy=  -0.180982506611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3240: real time      0.3266
  RMM-DIIS:  cpu time      1.2009: real time      1.2117
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6806: real time      1.6953

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.1088972E-04  (-0.3905290E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9341995 magnetization 

  free energy =  -0.180982507700E+04  energy without entropy=  -0.180982507700E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0739
    FORLOC:  cpu time      0.0479: real time      0.0481
    FORNL :  cpu time      0.7978: real time      0.8036
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0598: real time      0.0601
    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  =     -1809.82507700 eV

  energy  without entropy=    -1809.82507700  energy(sigma->0) =    -1809.82507700
 
 d Force =-0.4097152E-01[-0.946E-01, 0.126E-01]  d Energy =-0.4081251E-01-0.159E-03
 d Force = 0.3728941E-03[-0.248E+00, 0.249E+00]  d Ewald  = 0.3780391E-03-0.514E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: 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     2.988768    1.100476
  FORCE total and by dimension   19.060811    2.901373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.825077  see above
  kinetic energy EKIN   =        11.575804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249273 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2552: real time      0.2955
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135933.22 KBytes
  max/ min on nodes  :       7015.70       4292.77

    ORTHCH:  cpu time      0.3348: real time      0.3372
     LOOP+:  cpu time     11.6397: real time     11.7807


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0364: real time      0.0365
     EDDAV:  cpu time      3.7051: real time      3.7363
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8862: real time      3.9190

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3629691E-01  (-0.2355104E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9332756 magnetization 

  free energy =  -0.180978876921E+04  energy without entropy=  -0.180978876921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2887: real time      0.2911
  RMM-DIIS:  cpu time      1.4610: real time      1.4737
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9836: real time      2.0003

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1355987E-02  (-0.1502467E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9330419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.180979012519E+04  energy without entropy=  -0.180979012519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.3247: real time      0.3272
  RMM-DIIS:  cpu time      1.7839: real time      1.7994
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3412: real time      2.3609

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3863900E-03  (-0.3940157E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9328691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  0.7965  0.7965

  free energy =  -0.180979051158E+04  energy without entropy=  -0.180979051158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2863: real time      0.2887
  RMM-DIIS:  cpu time      1.2005: real time      1.2114
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6446: real time      1.6593

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1064586E-04  (-0.4134620E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9328691 magnetization 

  free energy =  -0.180979052223E+04  energy without entropy=  -0.180979052223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0753: real time      0.0757
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8486: real time      0.8562
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1809.79052223 eV

  energy  without entropy=    -1809.79052223  energy(sigma->0) =    -1809.79052223
 
 d Force =-0.3475946E-01[-0.875E-01, 0.180E-01]  d Energy =-0.3455477E-01-0.205E-03
 d Force =-0.1006033E+00[-0.347E+00, 0.145E+00]  d Ewald  =-0.1005930E+00-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.008664    1.106715
  FORCE total and by dimension   19.168863    2.953761
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.790522  see above
  kinetic energy EKIN   =        11.541257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249266 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2571: real time      0.2997
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135935.06 KBytes
  max/ min on nodes  :       7015.95       4293.30

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.6888: real time     11.8315


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0670
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.6334: real time      3.6649
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7978: real time      3.8307

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2675675E-01  (-0.2607550E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9313878 magnetization 

  free energy =  -0.180976375483E+04  energy without entropy=  -0.180976375483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.4751: real time      1.4883
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0755: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0002: real time      2.0176

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1438581E-02  (-0.1592626E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9316393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945

  free energy =  -0.180976519341E+04  energy without entropy=  -0.180976519341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0920
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.3452: real time      0.3478
  RMM-DIIS:  cpu time      1.7668: real time      1.7824
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3701: real time      2.3900

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3949002E-03  (-0.3967126E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9319142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077  0.7077

  free energy =  -0.180976558831E+04  energy without entropy=  -0.180976558831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2851
  RMM-DIIS:  cpu time      1.2147: real time      1.2258
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6548: real time      1.6700

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.1540375E-04  (-0.4192065E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9319142 magnetization 

  free energy =  -0.180976560372E+04  energy without entropy=  -0.180976560372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.7988: real time      0.8047
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.76560372 eV

  energy  without entropy=    -1809.76560372  energy(sigma->0) =    -1809.76560372
 
 d Force =-0.2507457E-01[-0.769E-01, 0.268E-01]  d Energy =-0.2491851E-01-0.156E-03
 d Force =-0.1990965E+00[-0.443E+00, 0.450E-01]  d Ewald  =-0.1990786E+00-0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0942


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.035357    1.112005
  FORCE total and by dimension   19.260488    3.002644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.765604  see above
  kinetic energy EKIN   =        11.516359
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249245 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2564: real time      0.2975
    FEWALD:  cpu time      0.0113: real time      0.0113

 real space projection operators:
  total allocation   :     135929.89 KBytes
  max/ min on nodes  :       7015.38       4293.55

    ORTHCH:  cpu time      0.2864: real time      0.2887
     LOOP+:  cpu time     11.6070: real time     11.7481


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.7940: real time      3.8247
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9551: real time      3.9873

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1423423E-01  (-0.2583380E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9305666 magnetization 

  free energy =  -0.180975135409E+04  energy without entropy=  -0.180975135409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0894
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.4657: real time      1.4786
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0114: real time      2.0285

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1388289E-02  (-0.1495342E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9303746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794

  free energy =  -0.180975274238E+04  energy without entropy=  -0.180975274238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0732
    SETDIJ:  cpu time      0.0229: real time      0.0230
    EDDIAG:  cpu time      0.3869: real time      0.3894
  RMM-DIIS:  cpu time      1.7370: real time      1.7534
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3676: real time      2.3884

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3811540E-03  (-0.3834363E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9302361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  0.7351  0.7351

  free energy =  -0.180975312353E+04  energy without entropy=  -0.180975312353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2788: real time      0.2812
  RMM-DIIS:  cpu time      1.1904: real time      1.2012
    ORTHCH:  cpu time      0.0718: real time      0.0722
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6424

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2083946E-04  (-0.3973387E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9302361 magnetization 

  free energy =  -0.180975314437E+04  energy without entropy=  -0.180975314437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      0.8028: real time      0.8088
    FORCOR:  cpu time      0.1246: real time      0.1253
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1809.75314437 eV

  energy  without entropy=    -1809.75314437  energy(sigma->0) =    -1809.75314437
 
 d Force =-0.1262009E-01[-0.640E-01, 0.388E-01]  d Energy =-0.1245935E-01-0.161E-03
 d Force =-0.2960729E+00[-0.539E+00,-0.532E-01]  d Ewald  =-0.2960431E+00-0.298E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0990


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.067623    1.116025
  FORCE total and by dimension   19.330112    3.047897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.753144  see above
  kinetic energy EKIN   =        11.503869
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249275 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2535: real time      0.2869
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135935.55 KBytes
  max/ min on nodes  :       7013.91       4295.38

    ORTHCH:  cpu time      0.2859: real time      0.2882
     LOOP+:  cpu time     11.7475: real time     11.8888


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6723: real time      3.7147
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8356: real time      3.8796

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4883341E-03  (-0.1962401E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9283408 magnetization 

  free energy =  -0.180975361186E+04  energy without entropy=  -0.180975361186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2923: real time      0.2946
  RMM-DIIS:  cpu time      1.5184: real time      1.5314
    ORTHCH:  cpu time      0.0740: real time      0.0744
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0473: real time      2.0644

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1164905E-02  (-0.1298736E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9285621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  0.7557

  free energy =  -0.180975477677E+04  energy without entropy=  -0.180975477677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2880: real time      0.2905
  RMM-DIIS:  cpu time      1.7440: real time      1.7599
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2662: real time      2.2862

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3294944E-03  (-0.3309264E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9287682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194  0.7194

  free energy =  -0.180975510626E+04  energy without entropy=  -0.180975510626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0696
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2826: real time      0.2868
  RMM-DIIS:  cpu time      1.1550: real time      1.1653
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5960: real time      1.6129

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.1361914E-04  (-0.3375913E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9287682 magnetization 

  free energy =  -0.180975511988E+04  energy without entropy=  -0.180975511988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7994: real time      0.8052
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1809.75511988 eV

  energy  without entropy=    -1809.75511988  energy(sigma->0) =    -1809.75511988
 
 d Force = 0.1763822E-02[-0.492E-01, 0.527E-01]  d Energy = 0.1975513E-02-0.212E-03
 d Force =-0.3930805E+00[-0.636E+00,-0.151E+00]  d Ewald  =-0.3930487E+00-0.318E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.101725    1.118526
  FORCE total and by dimension   19.373438    3.085814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.755120  see above
  kinetic energy EKIN   =        11.505708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249411 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2574: real time      0.2743
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135941.64 KBytes
  max/ min on nodes  :       7016.11       4296.68

    ORTHCH:  cpu time      0.2851: real time      0.2872
     LOOP+:  cpu time     11.5271: real time     11.6566


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0689
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.6579: real time      3.6873
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8220: real time      3.8529

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1555719E-01  (-0.1605182E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9266377 magnetization 

  free energy =  -0.180977066346E+04  energy without entropy=  -0.180977066346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2914: real time      0.2938
  RMM-DIIS:  cpu time      1.5035: real time      1.5162
    ORTHCH:  cpu time      0.0795: real time      0.0799
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0382: real time      2.0550

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1327463E-02  (-0.1387615E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9265861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.180977199092E+04  energy without entropy=  -0.180977199092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2848: real time      0.2872
  RMM-DIIS:  cpu time      1.7472: real time      1.7648
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0841: real time      0.0846
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2747: real time      2.2965

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3650118E-03  (-0.3718907E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9265458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158  0.6158

  free energy =  -0.180977235593E+04  energy without entropy=  -0.180977235593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2851: real time      0.2875
  RMM-DIIS:  cpu time      1.1694: real time      1.1797
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6108: real time      1.6248

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.2326893E-04  (-0.3586780E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9265458 magnetization 

  free energy =  -0.180977237920E+04  energy without entropy=  -0.180977237920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0483: real time      0.0484
    FORNL :  cpu time      0.8032: real time      0.8091
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1809.77237920 eV

  energy  without entropy=    -1809.77237920  energy(sigma->0) =    -1809.77237920
 
 d Force = 0.1711312E-01[-0.339E-01, 0.682E-01]  d Energy = 0.1725932E-01-0.146E-03
 d Force =-0.4918522E+00[-0.735E+00,-0.249E+00]  d Ewald  =-0.4918189E+00-0.333E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.137876    1.119515
  FORCE total and by dimension   19.390565    3.117523
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.772379  see above
  kinetic energy EKIN   =        11.522839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249540 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2574: real time      0.3073
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135950.70 KBytes
  max/ min on nodes  :       7018.34       4295.27

    ORTHCH:  cpu time      0.2864: real time      0.2887
     LOOP+:  cpu time     11.5323: real time     11.6799


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0210: real time      0.0211
     EDDAV:  cpu time      3.7156: real time      3.7465
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8797: real time      3.9120

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.3076066E-01  (-0.2674076E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9240325 magnetization 

  free energy =  -0.180980311660E+04  energy without entropy=  -0.180980311660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2936: real time      0.2959
  RMM-DIIS:  cpu time      1.4582: real time      1.4712
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9849: real time      2.0018

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1384101E-02  (-0.1465353E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9245170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260

  free energy =  -0.180980450070E+04  energy without entropy=  -0.180980450070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2850: real time      0.2873
  RMM-DIIS:  cpu time      1.7503: real time      1.7657
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2679: real time      2.2874

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3610371E-03  (-0.3645037E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9248406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485  0.6485

  free energy =  -0.180980486173E+04  energy without entropy=  -0.180980486173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.1988: real time      1.2095
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6412: real time      1.6554

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.1807214E-04  (-0.3899280E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9248406 magnetization 

  free energy =  -0.180980487981E+04  energy without entropy=  -0.180980487981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7979: real time      0.8035
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1809.80487981 eV

  energy  without entropy=    -1809.80487981  energy(sigma->0) =    -1809.80487981
 
 d Force = 0.3231398E-01[-0.189E-01, 0.835E-01]  d Energy = 0.3250060E-01-0.187E-03
 d Force =-0.5940709E+00[-0.838E+00,-0.350E+00]  d Ewald  =-0.5940393E+00-0.316E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.175676    1.118825
  FORCE total and by dimension   19.378624    3.143176
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.804880  see above
  kinetic energy EKIN   =        11.555113
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.249767 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2572: real time      0.2983
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135954.11 KBytes
  max/ min on nodes  :       7021.56       4295.42

    ORTHCH:  cpu time      0.3385: real time      0.3410
     LOOP+:  cpu time     11.6051: real time     11.7439


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0788
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6455: real time      3.6755
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8194: real time      3.8509

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4527006E-01  (-0.2190215E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9224844 magnetization 

  free energy =  -0.180985013180E+04  energy without entropy=  -0.180985013180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0704
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2941: real time      0.2965
  RMM-DIIS:  cpu time      1.4711: real time      1.4839
    ORTHCH:  cpu time      0.0709: real time      0.0715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9984: real time      2.0187

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1216150E-02  (-0.1349632E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9225207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6408
  0.6408

  free energy =  -0.180985134795E+04  energy without entropy=  -0.180985134795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.8628: real time      1.8788
    ORTHCH:  cpu time      0.1136: real time      0.1143
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4209: real time      2.4411

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3437109E-03  (-0.3513709E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9224318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  0.7805  0.7805

  free energy =  -0.180985169166E+04  energy without entropy=  -0.180985169166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0892
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.1513: real time      1.1617
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6129: real time      1.6268

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.8414929E-05  (-0.3673401E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9224318 magnetization 

  free energy =  -0.180985170007E+04  energy without entropy=  -0.180985170007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8011: real time      0.8074
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0616: real time      0.0619
    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  =     -1809.85170007 eV

  energy  without entropy=    -1809.85170007  energy(sigma->0) =    -1809.85170007
 
 d Force = 0.4666679E-01[-0.490E-02, 0.982E-01]  d Energy = 0.4682027E-01-0.153E-03
 d Force =-0.7011778E+00[-0.948E+00,-0.455E+00]  d Ewald  =-0.7011468E+00-0.310E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0949


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.208654    1.116584
  FORCE total and by dimension   19.339809    3.157995
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.851700  see above
  kinetic energy EKIN   =        11.601684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.250016 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2537: real time      0.2976
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135957.42 KBytes
  max/ min on nodes  :       7023.80       4293.73

    ORTHCH:  cpu time      0.2868: real time      0.2894
     LOOP+:  cpu time     11.6371: real time     11.7822


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0692
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7059: real time      3.7380
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8717: real time      3.9052

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5769182E-01  (-0.2841023E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9194688 magnetization 

  free energy =  -0.180990938348E+04  energy without entropy=  -0.180990938348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0678
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2924: real time      0.2950
  RMM-DIIS:  cpu time      1.4923: real time      1.5052
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0185: real time      2.0364

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1395418E-02  (-0.1539854E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9201072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.180991077890E+04  energy without entropy=  -0.180991077890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0946
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2853: real time      0.2876
  RMM-DIIS:  cpu time      1.7626: real time      1.7780
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3092: real time      2.3288

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3742670E-03  (-0.3756454E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9205205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7186
  0.7186  0.7186

  free energy =  -0.180991115317E+04  energy without entropy=  -0.180991115317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2840: real time      0.2864
  RMM-DIIS:  cpu time      1.2154: real time      1.2267
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6566: real time      1.6714

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.1377430E-04  (-0.4090302E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9205205 magnetization 

  free energy =  -0.180991116694E+04  energy without entropy=  -0.180991116694E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7987: real time      0.8047
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1809.91116694 eV

  energy  without entropy=    -1809.91116694  energy(sigma->0) =    -1809.91116694
 
 d Force = 0.5931877E-01[ 0.715E-02, 0.111E+00]  d Energy = 0.5946686E-01-0.148E-03
 d Force =-0.8139226E+00[-0.106E+01,-0.565E+00]  d Ewald  =-0.8139006E+00-0.220E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.240495    1.112955
  FORCE total and by dimension   19.276944    3.167016
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.911167  see above
  kinetic energy EKIN   =        11.660862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.250305 eV

  maximum distance moved by ions :      0.92E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   299.102
 mean temperature <T/S>/<1/S>  :   299.102

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2647: real time      0.3128
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135953.59 KBytes
  max/ min on nodes  :       7024.89       4295.09

    ORTHCH:  cpu time      0.2856: real time      0.2877
     LOOP+:  cpu time     11.6453: real time     11.7942


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.8080: real time      3.8432
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9714: real time      4.0081

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6755228E-01  (-0.1572332E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9174175 magnetization 

  free energy =  -0.180997870544E+04  energy without entropy=  -0.180997870544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2874: real time      0.2898
  RMM-DIIS:  cpu time      1.5112: real time      1.5245
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0329: real time      2.0503

 eigenvalue-minimisations  :  1559
 total energy-change (2. order) :-0.1582426E-02  (-0.1725018E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9178713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.180998028787E+04  energy without entropy=  -0.180998028787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3634: real time      0.3662
  RMM-DIIS:  cpu time      1.7315: real time      1.7471
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3278: real time      2.3480

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4084538E-03  (-0.4199610E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9180385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  0.7876  0.7876

  free energy =  -0.180998069632E+04  energy without entropy=  -0.180998069632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0198: real time      0.0198
    EDDIAG:  cpu time      0.2840: real time      0.2864
  RMM-DIIS:  cpu time      1.2069: real time      1.2174
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6479: real time      1.6622

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2378636E-04  (-0.4376928E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9180385 magnetization 

  free energy =  -0.180998072011E+04  energy without entropy=  -0.180998072011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.8031: real time      0.8092
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1809.98072011 eV

  energy  without entropy=    -1809.98072011  energy(sigma->0) =    -1809.98072011
 
 d Force = 0.6937237E-01[ 0.163E-01, 0.122E+00]  d Energy = 0.6955317E-01-0.181E-03
 d Force =-0.9322444E+00[-0.118E+01,-0.680E+00]  d Ewald  =-0.9322253E+00-0.191E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.263439    1.108248
  FORCE total and by dimension   19.195420    3.164295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.980720  see above
  kinetic energy EKIN   =        11.730059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.250661 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2604: real time      0.2753
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135952.58 KBytes
  max/ min on nodes  :       7027.43       4294.48

    ORTHCH:  cpu time      0.2863: real time      0.2888
     LOOP+:  cpu time     11.7699: real time     11.9230


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6745: real time      3.7058
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8364: real time      3.8690

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7457170E-01  (-0.2963391E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9148352 magnetization 

  free energy =  -0.181005526802E+04  energy without entropy=  -0.181005526802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.4578: real time      1.4709
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9841: real time      2.0014

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1448300E-02  (-0.1611571E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9155073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8232
  0.8232

  free energy =  -0.181005671632E+04  energy without entropy=  -0.181005671632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2797: real time      0.2821
  RMM-DIIS:  cpu time      1.7646: real time      1.7802
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2780: real time      2.2977

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4070227E-03  (-0.4038784E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9159043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  0.7892  0.7892

  free energy =  -0.181005712334E+04  energy without entropy=  -0.181005712334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.2069: real time      1.2178
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6439: real time      1.6585

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1844620E-04  (-0.4131462E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9159043 magnetization 

  free energy =  -0.181005714179E+04  energy without entropy=  -0.181005714179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8136: real time      0.8196
    FORCOR:  cpu time      0.1321: real time      0.1328
    FORHAR:  cpu time      0.0752: real time      0.0755
    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  =     -1810.05714179 eV

  energy  without entropy=    -1810.05714179  energy(sigma->0) =    -1810.05714179
 
 d Force = 0.7626089E-01[ 0.223E-01, 0.130E+00]  d Energy = 0.7642168E-01-0.161E-03
 d Force =-0.1054943E+01[-0.131E+01,-0.800E+00]  d Ewald  =-0.1054927E+01-0.155E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     3.276396    1.102599
  FORCE total and by dimension   19.097567    3.150398
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.057142  see above
  kinetic energy EKIN   =        11.806124
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.251018 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2797: real time      0.3138
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135956.26 KBytes
  max/ min on nodes  :       7031.80       4293.74

    ORTHCH:  cpu time      0.2859: real time      0.2882
     LOOP+:  cpu time     11.5857: real time     11.7273


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.8227: real time      3.8542
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.9876: real time      4.0206

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7816961E-01  (-0.2310789E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9132610 magnetization 

  free energy =  -0.181013529295E+04  energy without entropy=  -0.181013529295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0202: real time      0.0202
    EDDIAG:  cpu time      0.2898: real time      0.2920
  RMM-DIIS:  cpu time      1.4625: real time      1.4759
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9885: real time      2.0060

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1334035E-02  (-0.1380715E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9136246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895

  free energy =  -0.181013662699E+04  energy without entropy=  -0.181013662699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2866: real time      0.2889
  RMM-DIIS:  cpu time      1.7133: real time      1.7294
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2316: real time      2.2516

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3394278E-03  (-0.3416733E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9137483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6917
  0.6917  0.6917

  free energy =  -0.181013696642E+04  energy without entropy=  -0.181013696642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.3300: real time      0.3326
  RMM-DIIS:  cpu time      1.1789: real time      1.1896
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6657: real time      1.6803

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.2747839E-04  (-0.3639196E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9137483 magnetization 

  free energy =  -0.181013699389E+04  energy without entropy=  -0.181013699389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8037: real time      0.8097
    FORCOR:  cpu time      0.1232: real time      0.1239
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.13699389 eV

  energy  without entropy=    -1810.13699389  energy(sigma->0) =    -1810.13699389
 
 d Force = 0.7963830E-01[ 0.247E-01, 0.135E+00]  d Energy = 0.7985210E-01-0.214E-03
 d Force =-0.1179885E+01[-0.144E+01,-0.922E+00]  d Ewald  =-0.1179867E+01-0.183E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.1005


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.276712    1.096406
  FORCE total and by dimension   18.990303    3.124758
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.136994  see above
  kinetic energy EKIN   =        11.885557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.251436 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2573: real time      0.3012
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135968.49 KBytes
  max/ min on nodes  :       7033.83       4295.81

    ORTHCH:  cpu time      0.2873: real time      0.2896
     LOOP+:  cpu time     11.6608: real time     11.8122


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6776: real time      3.7094
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8416: real time      3.8749

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.7779322E-01  (-0.1863537E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9110664 magnetization 

  free energy =  -0.181021475963E+04  energy without entropy=  -0.181021475963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2877: real time      0.2901
  RMM-DIIS:  cpu time      1.4770: real time      1.4900
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9992: real time      2.0164

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1468954E-02  (-0.1515960E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9115973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5370
  0.5370

  free energy =  -0.181021622859E+04  energy without entropy=  -0.181021622859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0705
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2851: real time      0.2875
  RMM-DIIS:  cpu time      1.7322: real time      1.7478
    ORTHCH:  cpu time      0.0703: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2515: real time      2.2752

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3990134E-03  (-0.4071797E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9118288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5277
  0.5277  0.5277

  free energy =  -0.181021662760E+04  energy without entropy=  -0.181021662760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.3416: real time      0.3442
  RMM-DIIS:  cpu time      1.2000: real time      1.2108
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6999: real time      1.7144

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.2164101E-04  (-0.3655628E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9118288 magnetization 

  free energy =  -0.181021664924E+04  energy without entropy=  -0.181021664924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7985: real time      0.8046
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.21664924 eV

  energy  without entropy=    -1810.21664924  energy(sigma->0) =    -1810.21664924
 
 d Force = 0.7944291E-01[ 0.236E-01, 0.135E+00]  d Energy = 0.7965535E-01-0.212E-03
 d Force =-0.1303664E+01[-0.156E+01,-0.104E+01]  d Ewald  =-0.1303636E+01-0.277E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.1093


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.260110    1.089968
  FORCE total and by dimension   18.878796    3.084782
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.216649  see above
  kinetic energy EKIN   =        11.964800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.251849 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2552: real time      0.2930
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135970.77 KBytes
  max/ min on nodes  :       7036.06       4296.87

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.6337: real time     11.7924


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0663
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6355: real time      3.6660
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8003: real time      3.8325

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7414986E-01  (-0.2833590E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9093500 magnetization 

  free energy =  -0.181029077746E+04  energy without entropy=  -0.181029077746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.3004: real time      0.3029
  RMM-DIIS:  cpu time      1.5095: real time      1.5225
    ORTHCH:  cpu time      0.0801: real time      0.0806
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0889: real time      0.0895
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0689: real time      2.0863

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1468090E-02  (-0.1549467E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9097376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  0.5625

  free energy =  -0.181029224555E+04  energy without entropy=  -0.181029224555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2984: real time      0.3009
  RMM-DIIS:  cpu time      1.7160: real time      1.7311
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2464: real time      2.2666

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3839118E-03  (-0.3856838E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9098284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  0.7419  0.7419

  free energy =  -0.181029262946E+04  energy without entropy=  -0.181029262946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0893
    SETDIJ:  cpu time      0.0265: real time      0.0267
    EDDIAG:  cpu time      0.4134: real time      0.4161
  RMM-DIIS:  cpu time      1.1998: real time      1.2104
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7996: real time      1.8143

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1810923E-04  (-0.4194147E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9098284 magnetization 

  free energy =  -0.181029264757E+04  energy without entropy=  -0.181029264757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8036: real time      0.8097
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.29264757 eV

  energy  without entropy=    -1810.29264757  energy(sigma->0) =    -1810.29264757
 
 d Force = 0.7576129E-01[ 0.189E-01, 0.133E+00]  d Energy = 0.7599833E-01-0.237E-03
 d Force =-0.1422066E+01[-0.168E+01,-0.116E+01]  d Ewald  =-0.1422036E+01-0.293E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.223985    1.083357
  FORCE total and by dimension   18.764292    3.029151
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.292648  see above
  kinetic energy EKIN   =        12.040375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.252272 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2557: real time      0.3104
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135980.03 KBytes
  max/ min on nodes  :       7038.60       4296.20

    ORTHCH:  cpu time      0.2855: real time      0.2877
     LOOP+:  cpu time     11.6990: real time     11.8530


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6899: real time      3.7212
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8566: real time      3.8894

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6748320E-01  (-0.2165510E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9072508 magnetization 

  free energy =  -0.181036011265E+04  energy without entropy=  -0.181036011265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0697
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2886: real time      0.2911
  RMM-DIIS:  cpu time      1.4636: real time      1.4761
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9888: real time      2.0055

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1364780E-02  (-0.1522338E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9080021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  0.6279

  free energy =  -0.181036147743E+04  energy without entropy=  -0.181036147743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2861: real time      0.2885
  RMM-DIIS:  cpu time      1.7857: real time      1.8012
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3042: real time      2.3238

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3695936E-03  (-0.3790675E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9083964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  0.7727  0.7727

  free energy =  -0.181036184703E+04  energy without entropy=  -0.181036184703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2946: real time      0.2970
  RMM-DIIS:  cpu time      1.2130: real time      1.2243
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6641: real time      1.6791

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3729561E-05  (-0.4321096E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9083964 magnetization 

  free energy =  -0.181036185076E+04  energy without entropy=  -0.181036185076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7994: real time      0.8051
    FORCOR:  cpu time      0.1237: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.36185076 eV

  energy  without entropy=    -1810.36185076  energy(sigma->0) =    -1810.36185076
 
 d Force = 0.6890636E-01[ 0.114E-01, 0.126E+00]  d Energy = 0.6920319E-01-0.297E-03
 d Force =-0.1530014E+01[-0.179E+01,-0.127E+01]  d Ewald  =-0.1529980E+01-0.343E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.1061


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.169625    1.077190
  FORCE total and by dimension   18.657472    2.959625
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.361851  see above
  kinetic energy EKIN   =        12.109124
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.252727 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2530: real time      0.2878
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135972.61 KBytes
  max/ min on nodes  :       7040.20       4295.07

    ORTHCH:  cpu time      0.2838: real time      0.2859
     LOOP+:  cpu time     11.5912: real time     11.7381


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7859: real time      3.8168
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9497: real time      3.9820

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5773157E-01  (-0.2283346E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9066844 magnetization 

  free energy =  -0.181041957860E+04  energy without entropy=  -0.181041957860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0690
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2907: real time      0.2931
  RMM-DIIS:  cpu time      1.4694: real time      1.4819
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9973: real time      2.0140

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1304005E-02  (-0.1479660E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9069094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112

  free energy =  -0.181042088260E+04  energy without entropy=  -0.181042088260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      1.7826: real time      1.7978
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2964: real time      2.3157

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3778758E-03  (-0.3829911E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9068597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8657
  0.8657  0.8657

  free energy =  -0.181042126048E+04  energy without entropy=  -0.181042126048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.2283: real time      1.2393
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6675: real time      1.6823

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.1437043E-04  (-0.4280181E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9068597 magnetization 

  free energy =  -0.181042127485E+04  energy without entropy=  -0.181042127485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8104: real time      0.8163
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.42127485 eV

  energy  without entropy=    -1810.42127485  energy(sigma->0) =    -1810.42127485
 
 d Force = 0.5916976E-01[ 0.688E-03, 0.118E+00]  d Energy = 0.5942409E-01-0.254E-03
 d Force =-0.1622152E+01[-0.188E+01,-0.136E+01]  d Ewald  =-0.1622113E+01-0.389E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     3.094543    1.071631
  FORCE total and by dimension   18.561187    2.875579
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.421275  see above
  kinetic energy EKIN   =        12.168174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.253101 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2570: real time      0.3010
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135955.89 KBytes
  max/ min on nodes  :       7040.32       4292.99

    ORTHCH:  cpu time      0.2868: real time      0.2890
     LOOP+:  cpu time     11.7049: real time     11.8466


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0958: real time      0.0968
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7230: real time      3.7535
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9177: real time      3.9498

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.4542745E-01  (-0.2865401E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9051855 magnetization 

  free energy =  -0.181046668793E+04  energy without entropy=  -0.181046668793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2943: real time      0.2969
  RMM-DIIS:  cpu time      1.4655: real time      1.4783
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9936: real time      2.0106

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1457891E-02  (-0.1618001E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9056665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8901
  0.8901

  free energy =  -0.181046814582E+04  energy without entropy=  -0.181046814582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.6871: real time      2.3955
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2045: real time      2.9170

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3981816E-03  (-0.3908032E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9059954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  0.8090  0.8090

  free energy =  -0.181046854401E+04  energy without entropy=  -0.181046854401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2809: real time      0.2833
  RMM-DIIS:  cpu time      1.2858: real time      1.2973
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7230: real time      1.7381

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2586890E-04  (-0.4255163E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9059954 magnetization 

  free energy =  -0.181046856987E+04  energy without entropy=  -0.181046856987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7986: real time      0.8043
    FORCOR:  cpu time      0.1243: real time      0.1250
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.46856987 eV

  energy  without entropy=    -1810.46856987  energy(sigma->0) =    -1810.46856987
 
 d Force = 0.4710393E-01[-0.118E-01, 0.106E+00]  d Energy = 0.4729502E-01-0.191E-03
 d Force =-0.1692644E+01[-0.195E+01,-0.143E+01]  d Ewald  =-0.1692592E+01-0.518E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: 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     2.997529    1.066871
  FORCE total and by dimension   18.478753    2.774735
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.468570  see above
  kinetic energy EKIN   =        12.215203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.253367 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.6159: real time      0.6641
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135959.29 KBytes
  max/ min on nodes  :       7038.63       4296.53

    ORTHCH:  cpu time      0.2887: real time      0.2908
     LOOP+:  cpu time     11.9823: real time     12.8214


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7300: real time      3.7615
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8966: real time      3.9297

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3121617E-01  (-0.2310000E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9046728 magnetization 

  free energy =  -0.181049976018E+04  energy without entropy=  -0.181049976018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2893: real time      0.2917
  RMM-DIIS:  cpu time      1.4956: real time      1.5084
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0188: real time      2.0357

 eigenvalue-minimisations  :  1538
 total energy-change (2. order) :-0.1873591E-02  (-0.1942658E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9049987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  0.7567

  free energy =  -0.181050163377E+04  energy without entropy=  -0.181050163377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0712
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.7460: real time      1.7612
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2621: real time      2.2859

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5002494E-03  (-0.5048623E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9052237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  0.7980  0.7980

  free energy =  -0.181050213402E+04  energy without entropy=  -0.181050213402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0305: real time      0.0306
    EDDIAG:  cpu time      0.3325: real time      0.3349
  RMM-DIIS:  cpu time      1.3133: real time      1.3247
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8290

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.4034848E-04  (-0.4812615E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9052237 magnetization 

  free energy =  -0.181050217437E+04  energy without entropy=  -0.181050217437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8054: real time      0.8115
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.50217437 eV

  energy  without entropy=    -1810.50217437  energy(sigma->0) =    -1810.50217437
 
 d Force = 0.3337973E-01[-0.262E-01, 0.929E-01]  d Energy = 0.3360449E-01-0.225E-03
 d Force =-0.1736022E+01[-0.199E+01,-0.148E+01]  d Ewald  =-0.1735959E+01-0.624E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.882537    1.063309
  FORCE total and by dimension   18.417055    2.662549
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.502174  see above
  kinetic energy EKIN   =        12.248563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.253611 eV

  maximum distance moved by ions :      0.77E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2506: real time      0.2769
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135951.52 KBytes
  max/ min on nodes  :       7040.88       4296.59

    ORTHCH:  cpu time      0.2881: real time      0.2906
     LOOP+:  cpu time     11.8166: real time     11.9475


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time      3.6115: real time      3.6434
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7795: real time      3.8130

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1696091E-01  (-0.2981578E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9048454 magnetization 

  free energy =  -0.181051909492E+04  energy without entropy=  -0.181051909492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2913: real time      0.2936
  RMM-DIIS:  cpu time      1.5392: real time      1.5519
    ORTHCH:  cpu time      0.0741: real time      0.0746
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0674: real time      2.0843

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1701827E-02  (-0.1752491E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9048234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5748
  0.5748

  free energy =  -0.181052079675E+04  energy without entropy=  -0.181052079675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0685
    SETDIJ:  cpu time      0.0186: real time      0.0186
    EDDIAG:  cpu time      0.2812: real time      0.2835
  RMM-DIIS:  cpu time      2.0070: real time      2.0229
    ORTHCH:  cpu time      0.0725: real time      0.0730
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.5242: real time      2.5450

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4432951E-03  (-0.4416194E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9048668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5954
  0.5954  0.5954

  free energy =  -0.181052124004E+04  energy without entropy=  -0.181052124004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0914
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.2241: real time      1.2352
    ORTHCH:  cpu time      0.0721: real time      0.0726
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6896: real time      1.7043

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3144483E-04  (-0.4511938E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9048668 magnetization 

  free energy =  -0.181052127149E+04  energy without entropy=  -0.181052127149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7977: real time      0.8036
    FORCOR:  cpu time      0.1226: real time      0.1233
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1810.52127149 eV

  energy  without entropy=    -1810.52127149  energy(sigma->0) =    -1810.52127149
 
 d Force = 0.1882132E-01[-0.408E-01, 0.784E-01]  d Energy = 0.1909712E-01-0.276E-03
 d Force =-0.1746860E+01[-0.200E+01,-0.150E+01]  d Ewald  =-0.1746800E+01-0.600E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.1084


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.751512    1.061216
  FORCE total and by dimension   18.380808    2.538651
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.521271  see above
  kinetic energy EKIN   =        12.267422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.253849 eV

  maximum distance moved by ions :      0.76E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   311.613
 mean temperature <T/S>/<1/S>  :   311.613

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2670: real time      0.3091
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135943.00 KBytes
  max/ min on nodes  :       7043.85       4296.21

    ORTHCH:  cpu time      0.2844: real time      0.2865
     LOOP+:  cpu time     11.8474: real time     12.0081


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6996: real time      3.7528
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8628: real time      3.9174

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2883825E-02  (-0.3135718E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9048865 magnetization 

  free energy =  -0.181052412387E+04  energy without entropy=  -0.181052412387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2892: real time      0.2915
  RMM-DIIS:  cpu time      1.4705: real time      1.4831
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9936: real time      2.0104

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1579554E-02  (-0.1624712E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9047768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5113
  0.5113

  free energy =  -0.181052570342E+04  energy without entropy=  -0.181052570342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2809: real time      0.2831
  RMM-DIIS:  cpu time      1.7671: real time      1.7828
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2813: real time      2.3010

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4081532E-03  (-0.4002445E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9046338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920  0.6920

  free energy =  -0.181052611158E+04  energy without entropy=  -0.181052611158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2847
  RMM-DIIS:  cpu time      1.2227: real time      1.2337
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6624: real time      1.6771

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3108248E-04  (-0.4303159E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9046338 magnetization 

  free energy =  -0.181052614266E+04  energy without entropy=  -0.181052614266E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8052: real time      0.8111
    FORCOR:  cpu time      0.1252: real time      0.1258
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1810.52614266 eV

  energy  without entropy=    -1810.52614266  energy(sigma->0) =    -1810.52614266
 
 d Force = 0.4568329E-02[-0.550E-01, 0.641E-01]  d Energy = 0.4871169E-02-0.303E-03
 d Force =-0.1720740E+01[-0.197E+01,-0.148E+01]  d Ewald  =-0.1720675E+01-0.643E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.605323    1.060400
  FORCE total and by dimension   18.366670    2.404774
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.526143  see above
  kinetic energy EKIN   =        12.272084
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254059 eV

  maximum distance moved by ions :      0.77E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2551: real time      0.2996
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135950.94 KBytes
  max/ min on nodes  :       7044.73       4297.81

    ORTHCH:  cpu time      0.2860: real time      0.2883
     LOOP+:  cpu time     11.5879: real time     11.7526


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.7210: real time      3.7524
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8848: real time      3.9178

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1055940E-01  (-0.1943089E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9044537 magnetization 

  free energy =  -0.181051555218E+04  energy without entropy=  -0.181051555218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2926: real time      0.2950
  RMM-DIIS:  cpu time      1.5041: real time      1.5170
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0299: real time      2.0471

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1772157E-02  (-0.1860512E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9047205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5041
  0.5041

  free energy =  -0.181051732434E+04  energy without entropy=  -0.181051732434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.7802: real time      1.7955
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2975: real time      2.3170

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4535904E-03  (-0.4655484E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9048060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991  0.6991

  free energy =  -0.181051777793E+04  energy without entropy=  -0.181051777793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.2120: real time      1.2229
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6539: real time      1.6684

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1829803E-04  (-0.4599593E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9048060 magnetization 

  free energy =  -0.181051779623E+04  energy without entropy=  -0.181051779623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0850: real time      0.0855
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.7987: real time      0.8045
    FORCOR:  cpu time      0.1254: real time      0.1260
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.51779623 eV

  energy  without entropy=    -1810.51779623  energy(sigma->0) =    -1810.51779623
 
 d Force =-0.8591700E-02[-0.678E-01, 0.507E-01]  d Energy =-0.8346433E-02-0.245E-03
 d Force =-0.1654332E+01[-0.189E+01,-0.142E+01]  d Ewald  =-0.1654267E+01-0.649E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.1051


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.448607    1.061224
  FORCE total and by dimension   18.380932    2.260440
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.517796  see above
  kinetic energy EKIN   =        12.263642
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254154 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2563: real time      0.2933
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135954.48 KBytes
  max/ min on nodes  :       7046.41       4300.24

    ORTHCH:  cpu time      0.3222: real time      0.3244
     LOOP+:  cpu time     11.6944: real time     11.8436


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0191
     EDDAV:  cpu time      3.8067: real time      3.8379
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9703: real time      4.0030

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2138782E-01  (-0.3102106E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9057571 magnetization 

  free energy =  -0.181049639010E+04  energy without entropy=  -0.181049639010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0698
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2922: real time      0.2948
  RMM-DIIS:  cpu time      1.4607: real time      1.4732
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9895: real time      2.0065

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1593816E-02  (-0.1664090E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9053172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5906
  0.5906

  free energy =  -0.181049798392E+04  energy without entropy=  -0.181049798392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2835: real time      0.2860
  RMM-DIIS:  cpu time      1.7448: real time      1.7601
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2614: real time      2.2809

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4372692E-03  (-0.4350343E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9049245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935  0.6935

  free energy =  -0.181049842119E+04  energy without entropy=  -0.181049842119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0681
    SETDIJ:  cpu time      0.0187: real time      0.0194
    EDDIAG:  cpu time      0.2817: real time      0.2842
  RMM-DIIS:  cpu time      1.2402: real time      1.2514
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6802: real time      1.6957

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2780667E-04  (-0.4395931E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9049245 magnetization 

  free energy =  -0.181049844899E+04  energy without entropy=  -0.181049844899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8036: real time      0.8096
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.49844899 eV

  energy  without entropy=    -1810.49844899  energy(sigma->0) =    -1810.49844899
 
 d Force =-0.1967853E-01[-0.783E-01, 0.390E-01]  d Energy =-0.1934723E-01-0.331E-03
 d Force =-0.1545696E+01[-0.178E+01,-0.131E+01]  d Ewald  =-0.1545643E+01-0.540E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0936: 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     2.457352    1.063662
  FORCE total and by dimension   18.423159    2.225012
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.498449  see above
  kinetic energy EKIN   =        12.244164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254285 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2582: real time      0.3067
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135945.84 KBytes
  max/ min on nodes  :       7045.58       4300.47

    ORTHCH:  cpu time      0.2869: real time      0.2890
     LOOP+:  cpu time     11.6911: real time     11.8405


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time      3.7081: real time      3.7452
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.8741: real time      3.9128

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2915693E-01  (-0.2359880E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9061773 magnetization 

  free energy =  -0.181046926426E+04  energy without entropy=  -0.181046926426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2892: real time      0.2920
  RMM-DIIS:  cpu time      1.4600: real time      1.4736
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9832: real time      2.0013

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1338023E-02  (-0.1447078E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9058976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108

  free energy =  -0.181047060228E+04  energy without entropy=  -0.181047060228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2817: real time      0.2844
  RMM-DIIS:  cpu time      1.7273: real time      1.7438
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2420: real time      2.2630

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3652317E-03  (-0.3646521E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9058446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507  0.6507

  free energy =  -0.181047096751E+04  energy without entropy=  -0.181047096751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0710
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2814: real time      0.2841
  RMM-DIIS:  cpu time      1.3168: real time      1.3286
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7557: real time      1.7765

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.2102979E-04  (-0.3715198E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9058446 magnetization 

  free energy =  -0.181047098854E+04  energy without entropy=  -0.181047098854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7980: real time      0.8040
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.47098854 eV

  energy  without entropy=    -1810.47098854  energy(sigma->0) =    -1810.47098854
 
 d Force =-0.2772881E-01[-0.856E-01, 0.301E-01]  d Energy =-0.2746045E-01-0.268E-03
 d Force =-0.1394398E+01[-0.162E+01,-0.117E+01]  d Ewald  =-0.1394360E+01-0.381E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.462352    1.067345
  FORCE total and by dimension   18.486953    2.296937
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.470989  see above
  kinetic energy EKIN   =        12.216674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254314 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2590: real time      0.2798
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135938.86 KBytes
  max/ min on nodes  :       7044.44       4301.80

    ORTHCH:  cpu time      0.2829: real time      0.2851
     LOOP+:  cpu time     11.6329: real time     11.7708


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6736: real time      3.7049
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8398: real time      3.8724

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3387642E-01  (-0.1938397E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9069692 magnetization 

  free energy =  -0.181043709109E+04  energy without entropy=  -0.181043709109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0907
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2926: real time      0.2950
  RMM-DIIS:  cpu time      1.5049: real time      1.5179
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0546: real time      2.0717

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.1501941E-02  (-0.1583540E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9064609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7072
  0.7072

  free energy =  -0.181043859303E+04  energy without entropy=  -0.181043859303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3619: real time      0.3644
  RMM-DIIS:  cpu time      1.7353: real time      1.7502
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0739: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3300: real time      2.3492

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4153898E-03  (-0.4166343E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9061885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5769
  0.5769  0.5769

  free energy =  -0.181043900842E+04  energy without entropy=  -0.181043900842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0710
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.2266: real time      1.2376
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6688: real time      1.6845

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.2977713E-04  (-0.3804713E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9061885 magnetization 

  free energy =  -0.181043903820E+04  energy without entropy=  -0.181043903820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8017: real time      0.8081
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.43903820 eV

  energy  without entropy=    -1810.43903820  energy(sigma->0) =    -1810.43903820
 
 d Force =-0.3215197E-01[-0.891E-01, 0.248E-01]  d Energy =-0.3195035E-01-0.202E-03
 d Force =-0.1202275E+01[-0.142E+01,-0.985E+00]  d Ewald  =-0.1202249E+01-0.268E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.478606    1.072079
  FORCE total and by dimension   18.568954    2.470299
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.439038  see above
  kinetic energy EKIN   =        12.184786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254252 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2571: real time      0.2731
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135938.88 KBytes
  max/ min on nodes  :       7045.13       4305.74

    ORTHCH:  cpu time      0.2873: real time      0.2897
     LOOP+:  cpu time     11.7116: real time     11.8294


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6271: real time      3.6582
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7913: real time      3.8239

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3407887E-01  (-0.2533728E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9072451 magnetization 

  free energy =  -0.181040492955E+04  energy without entropy=  -0.181040492955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0711: real time      0.0719
    SETDIJ:  cpu time      0.0402: real time      0.0405
    EDDIAG:  cpu time      0.3476: real time      0.3508
  RMM-DIIS:  cpu time      1.4752: real time      1.4979
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0825: real time      2.1103

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1415180E-02  (-0.1528768E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9071537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  0.6765

  free energy =  -0.181040634473E+04  energy without entropy=  -0.181040634473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0692
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.7771: real time      1.7957
    ORTHCH:  cpu time      0.0707: real time      0.0713
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2964: real time      2.3191

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3847382E-03  (-0.3881511E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9072078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797  0.6797

  free energy =  -0.181040672947E+04  energy without entropy=  -0.181040672947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.2299: real time      1.2411
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6705: real time      1.6855

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1800781E-04  (-0.4018244E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9072078 magnetization 

  free energy =  -0.181040674747E+04  energy without entropy=  -0.181040674747E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.7975: real time      0.8034
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0610: real time      0.0613
    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  =     -1810.40674747 eV

  energy  without entropy=    -1810.40674747  energy(sigma->0) =    -1810.40674747
 
 d Force =-0.3249101E-01[-0.883E-01, 0.234E-01]  d Energy =-0.3229072E-01-0.200E-03
 d Force =-0.9729762E+00[-0.118E+01,-0.762E+00]  d Ewald  =-0.9729733E+00-0.283E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0945: 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     2.636660    1.077330
  FORCE total and by dimension   18.659904    2.628196
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.406747  see above
  kinetic energy EKIN   =        12.152565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254182 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2561: real time      0.2988
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135941.98 KBytes
  max/ min on nodes  :       7044.23       4308.62

    ORTHCH:  cpu time      0.2866: real time      0.2889
     LOOP+:  cpu time     11.6244: real time     11.7810


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0194
     EDDAV:  cpu time      3.6291: real time      3.6596
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.7919: real time      3.8239

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2987211E-01  (-0.2144087E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9087319 magnetization 

  free energy =  -0.181037685736E+04  energy without entropy=  -0.181037685736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0687
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.3332: real time      0.3357
  RMM-DIIS:  cpu time      1.4647: real time      1.4770
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0308: real time      2.0482

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1275475E-02  (-0.1381398E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9080700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.6509

  free energy =  -0.181037813283E+04  energy without entropy=  -0.181037813283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.7294: real time      1.7447
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2443: real time      2.2637

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3458004E-03  (-0.3469335E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9076056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7590
  0.7590  0.7590

  free energy =  -0.181037847863E+04  energy without entropy=  -0.181037847863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3504: real time      0.3529
  RMM-DIIS:  cpu time      1.1769: real time      1.1873
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6840: real time      1.6981

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1471676E-04  (-0.3715665E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9076056 magnetization 

  free energy =  -0.181037849335E+04  energy without entropy=  -0.181037849335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8037: real time      0.8098
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0718: real time      0.0721
    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  =     -1810.37849335 eV

  energy  without entropy=    -1810.37849335  energy(sigma->0) =    -1810.37849335
 
 d Force =-0.2843775E-01[-0.832E-01, 0.263E-01]  d Energy =-0.2825413E-01-0.184E-03
 d Force =-0.7123775E+00[-0.918E+00,-0.506E+00]  d Ewald  =-0.7123860E+00 0.847E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.780104    1.082444
  FORCE total and by dimension   18.748479    2.771675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.378493  see above
  kinetic energy EKIN   =        12.124375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254119 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2583: real time      0.3006
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135954.27 KBytes
  max/ min on nodes  :       7047.05       4309.59

    ORTHCH:  cpu time      0.2880: real time      0.2903
     LOOP+:  cpu time     11.5531: real time     11.6940


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0694
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.8735: real time      3.9050
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.0385: real time      4.0716

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2172416E-01  (-0.1764396E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9083763 magnetization 

  free energy =  -0.181035675447E+04  energy without entropy=  -0.181035675447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2877: real time      0.2901
  RMM-DIIS:  cpu time      1.4667: real time      1.4794
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9888: real time      2.0057

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1216467E-02  (-0.1321430E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9084682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6029
  0.6029

  free energy =  -0.181035797094E+04  energy without entropy=  -0.181035797094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.7258: real time      1.7405
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2401: real time      2.2590

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3396790E-03  (-0.3461916E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9086293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  0.7211  0.7211

  free energy =  -0.181035831062E+04  energy without entropy=  -0.181035831062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.2024: real time      1.2130
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6428: real time      1.6570

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.7594725E-05  (-0.3655325E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9086293 magnetization 

  free energy =  -0.181035831821E+04  energy without entropy=  -0.181035831821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8209: real time      0.8301
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.35831821 eV

  energy  without entropy=    -1810.35831821  energy(sigma->0) =    -1810.35831821
 
 d Force =-0.2031148E-01[-0.741E-01, 0.334E-01]  d Energy =-0.2017514E-01-0.136E-03
 d Force =-0.4285047E+00[-0.631E+00,-0.226E+00]  d Ewald  =-0.4285347E+00 0.300E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.902471    1.086872
  FORCE total and by dimension   18.825179    2.893774
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.358318  see above
  kinetic energy EKIN   =        12.104269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254049 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2589: real time      0.3012
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135949.07 KBytes
  max/ min on nodes  :       7044.60       4310.29

    ORTHCH:  cpu time      0.2855: real time      0.2876
     LOOP+:  cpu time     11.7149: real time     11.8601


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time      3.7448: real time      3.7755
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9068: real time      3.9391

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1034152E-01  (-0.1878635E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9094468 magnetization 

  free energy =  -0.181034796910E+04  energy without entropy=  -0.181034796910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2898: real time      0.2920
  RMM-DIIS:  cpu time      1.4797: real time      1.4927
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0040: real time      2.0209

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.1333330E-02  (-0.1436665E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9090499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223

  free energy =  -0.181034930243E+04  energy without entropy=  -0.181034930243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2817: real time      0.2841
  RMM-DIIS:  cpu time      1.7385: real time      1.7537
    ORTHCH:  cpu time      0.0722: real time      0.0729
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2544: real time      2.2740

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3885893E-03  (-0.3932262E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9087727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  0.7559  0.7559

  free energy =  -0.181034969102E+04  energy without entropy=  -0.181034969102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.2015: real time      1.2123
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6404: real time      1.6549

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.1617720E-04  (-0.3874317E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9087727 magnetization 

  free energy =  -0.181034970720E+04  energy without entropy=  -0.181034970720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0590: real time      0.0593
    FORNL :  cpu time      0.8724: real time      0.8956
    FORCOR:  cpu time      0.1245: real time      0.1252
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.34970720 eV

  energy  without entropy=    -1810.34970720  energy(sigma->0) =    -1810.34970720
 
 d Force =-0.8745588E-02[-0.617E-01, 0.442E-01]  d Energy =-0.8611015E-02-0.135E-03
 d Force =-0.1309774E+00[-0.332E+00, 0.702E-01]  d Ewald  =-0.1310187E+00 0.413E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.998894    1.090112
  FORCE total and by dimension   18.881289    2.989636
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.349707  see above
  kinetic energy EKIN   =        12.095667
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254040 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2602: real time      0.2775
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135953.27 KBytes
  max/ min on nodes  :       7041.84       4313.27

    ORTHCH:  cpu time      0.2858: real time      0.2881
     LOOP+:  cpu time     11.6921: real time     11.8286


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6851: real time      3.7162
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8470: real time      3.8796

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4005030E-02  (-0.2428725E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9091432 magnetization 

  free energy =  -0.181035369605E+04  energy without entropy=  -0.181035369605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2948: real time      0.2971
  RMM-DIIS:  cpu time      1.4696: real time      1.4825
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9988: real time      2.0158

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1293131E-02  (-0.1408394E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9093976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063

  free energy =  -0.181035498918E+04  energy without entropy=  -0.181035498918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0893
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2888: real time      0.2913
  RMM-DIIS:  cpu time      1.7421: real time      1.7581
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2857: real time      2.3061

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3677765E-03  (-0.3678970E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9096006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  0.6973  0.6973

  free energy =  -0.181035535696E+04  energy without entropy=  -0.181035535696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2886: real time      0.2912
  RMM-DIIS:  cpu time      1.1629: real time      1.1733
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6089: real time      1.6231

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.1749302E-04  (-0.3671706E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9096006 magnetization 

  free energy =  -0.181035537445E+04  energy without entropy=  -0.181035537445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1130: real time      0.1137
    FORLOC:  cpu time      0.0600: real time      0.0602
    FORNL :  cpu time      0.8510: real time      0.8579
    FORCOR:  cpu time      0.1234: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0019: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.35537445 eV

  energy  without entropy=    -1810.35537445  energy(sigma->0) =    -1810.35537445
 
 d Force = 0.5523219E-02[-0.467E-01, 0.577E-01]  d Energy = 0.5667253E-02-0.144E-03
 d Force = 0.1692687E+00[-0.327E-01, 0.371E+00]  d Ewald  = 0.1692039E+00 0.649E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.065431    1.091766
  FORCE total and by dimension   18.909949    3.055485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.355374  see above
  kinetic energy EKIN   =        12.101255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254119 eV

  maximum distance moved by ions :      0.85E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   315.039
 mean temperature <T/S>/<1/S>  :   315.039

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2663: real time      0.2882
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135946.22 KBytes
  max/ min on nodes  :       7042.02       4313.14

    ORTHCH:  cpu time      0.2879: real time      0.2901
     LOOP+:  cpu time     11.6543: real time     11.7775


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6570: real time      3.6881
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8195: real time      3.8522

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1977859E-01  (-0.2163454E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9100264 magnetization 

  free energy =  -0.181037513555E+04  energy without entropy=  -0.181037513555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0939
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2933: real time      0.2957
  RMM-DIIS:  cpu time      1.4950: real time      1.5480
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0498: real time      2.1070

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1222176E-02  (-0.1298744E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9096986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898

  free energy =  -0.181037635772E+04  energy without entropy=  -0.181037635772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      1.7395: real time      1.7544
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0755
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2577: real time      2.2767

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3408139E-03  (-0.3411675E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9094110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186  0.6186

  free energy =  -0.181037669854E+04  energy without entropy=  -0.181037669854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2838: real time      0.2861
  RMM-DIIS:  cpu time      1.2206: real time      1.2315
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6607: real time      1.6752

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.2096182E-04  (-0.3263353E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9094110 magnetization 

  free energy =  -0.181037671950E+04  energy without entropy=  -0.181037671950E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8034: real time      0.8095
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.37671950 eV

  energy  without entropy=    -1810.37671950  energy(sigma->0) =    -1810.37671950
 
 d Force = 0.2121325E-01[-0.308E-01, 0.732E-01]  d Energy = 0.2134505E-01-0.132E-03
 d Force = 0.4603904E+00[ 0.255E+00, 0.666E+00]  d Ewald  = 0.4603156E+00 0.748E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.1211


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.100585    1.091405
  FORCE total and by dimension   18.903682    3.089679
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.376719  see above
  kinetic energy EKIN   =        12.122443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254276 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2556: real time      0.2942
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135953.97 KBytes
  max/ min on nodes  :       7038.90       4317.07

    ORTHCH:  cpu time      0.2851: real time      0.2874
     LOOP+:  cpu time     11.5711: real time     11.7778


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6805: real time      3.7122
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8442: real time      3.8773

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3508031E-01  (-0.1665824E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9085303 magnetization 

  free energy =  -0.181041177885E+04  energy without entropy=  -0.181041177885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0196
    EDDIAG:  cpu time      0.2907: real time      0.2932
  RMM-DIIS:  cpu time      1.5838: real time      1.5968
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1082: real time      2.1254

 eigenvalue-minimisations  :  1545
 total energy-change (2. order) :-0.1387736E-02  (-0.1494828E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9095350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.181041316658E+04  energy without entropy=  -0.181041316658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0689
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.7412: real time      1.7563
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2551: real time      2.2759

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3772612E-03  (-0.3826366E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9099383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674  0.6674

  free energy =  -0.181041354384E+04  energy without entropy=  -0.181041354384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2828: real time      0.2852
  RMM-DIIS:  cpu time      1.1913: real time      1.2014
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6309: real time      1.6447

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.2066954E-04  (-0.3596753E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9099383 magnetization 

  free energy =  -0.181041356451E+04  energy without entropy=  -0.181041356451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7990: real time      0.8049
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.41356451 eV

  energy  without entropy=    -1810.41356451  energy(sigma->0) =    -1810.41356451
 
 d Force = 0.3670345E-01[-0.155E-01, 0.889E-01]  d Energy = 0.3684501E-01-0.142E-03
 d Force = 0.7306764E+00[ 0.520E+00, 0.942E+00]  d Ewald  = 0.7305942E+00 0.822E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: 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     3.103736    1.089088
  FORCE total and by dimension   18.863563    3.091449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.413565  see above
  kinetic energy EKIN   =        12.159035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254529 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2615: real time      0.2716
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135948.25 KBytes
  max/ min on nodes  :       7037.02       4317.86

    ORTHCH:  cpu time      0.2859: real time      0.2880
     LOOP+:  cpu time     11.6238: real time     11.7338


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.7422: real time      3.7735
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9050: real time      3.9378

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4909349E-01  (-0.2906225E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9097695 magnetization 

  free energy =  -0.181046263733E+04  energy without entropy=  -0.181046263733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0679
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2902: real time      0.2926
  RMM-DIIS:  cpu time      1.5271: real time      1.5399
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0516: real time      2.0686

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1374100E-02  (-0.1495445E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9095918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966

  free energy =  -0.181046401143E+04  energy without entropy=  -0.181046401143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0681
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2839: real time      0.2864
  RMM-DIIS:  cpu time      1.7998: real time      1.8171
    ORTHCH:  cpu time      0.1041: real time      0.1048
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3515: real time      2.3737

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3721101E-03  (-0.3714195E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9093201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7525
  0.7525  0.7525

  free energy =  -0.181046438354E+04  energy without entropy=  -0.181046438354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2820: real time      0.2842
  RMM-DIIS:  cpu time      1.1838: real time      1.1943
    ORTHCH:  cpu time      0.0722: real time      0.0727
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6384

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.1819150E-04  (-0.4007403E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9093201 magnetization 

  free energy =  -0.181046440173E+04  energy without entropy=  -0.181046440173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8036: real time      0.8096
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.46440173 eV

  energy  without entropy=    -1810.46440173  energy(sigma->0) =    -1810.46440173
 
 d Force = 0.5072216E-01[-0.188E-02, 0.103E+00]  d Energy = 0.5083722E-01-0.115E-03
 d Force = 0.9692606E+00[ 0.751E+00, 0.119E+01]  d Ewald  = 0.9691685E+00 0.921E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.1034


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.075490    1.084860
  FORCE total and by dimension   18.790330    3.061401
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.464402  see above
  kinetic energy EKIN   =        12.209565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.254837 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2762: real time      0.3096
    FEWALD:  cpu time      0.0230: real time      0.0232

 real space projection operators:
  total allocation   :     135949.05 KBytes
  max/ min on nodes  :       7035.05       4318.66

    ORTHCH:  cpu time      0.3237: real time      0.3260
     LOOP+:  cpu time     11.7924: real time     11.9360


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0819
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7996: real time      3.8322
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9784: real time      4.0127

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6064719E-01  (-0.2092671E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9079205 magnetization 

  free energy =  -0.181052503073E+04  energy without entropy=  -0.181052503073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2912: real time      0.2936
  RMM-DIIS:  cpu time      1.4677: real time      1.4807
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9945: real time      2.0115

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1221107E-02  (-0.1322648E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9090244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  0.6458

  free energy =  -0.181052625184E+04  energy without entropy=  -0.181052625184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.7378: real time      1.7529
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2531: real time      2.2723

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3517983E-03  (-0.3536624E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9096154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7322
  0.7322  0.7322

  free energy =  -0.181052660364E+04  energy without entropy=  -0.181052660364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2816: real time      0.2846
  RMM-DIIS:  cpu time      1.1660: real time      1.1763
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6054: real time      1.6199

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.1596060E-04  (-0.3556019E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9096154 magnetization 

  free energy =  -0.181052661960E+04  energy without entropy=  -0.181052661960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8000: real time      0.8058
    FORCOR:  cpu time      0.1356: real time      0.1363
    FORHAR:  cpu time      0.0888: real time      0.0892
    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  =     -1810.52661960 eV

  energy  without entropy=    -1810.52661960  energy(sigma->0) =    -1810.52661960
 
 d Force = 0.6208196E-01[ 0.877E-02, 0.115E+00]  d Energy = 0.6221786E-01-0.136E-03
 d Force = 0.1166772E+01[ 0.938E+00, 0.140E+01]  d Ewald  = 0.1166670E+01 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.014345    1.079136
  FORCE total and by dimension   18.691175    2.997906
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.526620  see above
  kinetic energy EKIN   =        12.271390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.255229 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2566: real time      0.2992
    FEWALD:  cpu time      0.0490: real time      0.0493

 real space projection operators:
  total allocation   :     135954.27 KBytes
  max/ min on nodes  :       7034.17       4320.38

    ORTHCH:  cpu time      0.3101: real time      0.3125
     LOOP+:  cpu time     11.7254: real time     11.8689


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6497: real time      3.6803
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8134: real time      3.8455

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6777996E-01  (-0.1709827E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9085491 magnetization 

  free energy =  -0.181059438360E+04  energy without entropy=  -0.181059438360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0687
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2905: real time      0.2929
  RMM-DIIS:  cpu time      1.5309: real time      1.5443
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0578: real time      2.0753

 eigenvalue-minimisations  :  1575
 total energy-change (2. order) :-0.1667633E-02  (-0.1765775E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9087261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5919
  0.5919

  free energy =  -0.181059605124E+04  energy without entropy=  -0.181059605124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2829: real time      0.2854
  RMM-DIIS:  cpu time      1.7507: real time      1.7660
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1152: real time      0.1158
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3083: real time      2.3279

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4050020E-03  (-0.4131756E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9088320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  0.7004  0.7004

  free energy =  -0.181059645624E+04  energy without entropy=  -0.181059645624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0998
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3913: real time      0.3940
  RMM-DIIS:  cpu time      1.2011: real time      1.2120
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7822: real time      1.7973

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.2576943E-04  (-0.4089583E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9088320 magnetization 

  free energy =  -0.181059648201E+04  energy without entropy=  -0.181059648201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0751: real time      0.0756
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.8779: real time      0.8842
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.59648201 eV

  energy  without entropy=    -1810.59648201  energy(sigma->0) =    -1810.59648201
 
 d Force = 0.6974108E-01[ 0.155E-01, 0.124E+00]  d Energy = 0.6986241E-01-0.121E-03
 d Force = 0.1315902E+01[ 0.108E+01, 0.156E+01]  d Ewald  = 0.1315786E+01 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.929106    1.072436
  FORCE total and by dimension   18.575141    2.909990
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.596482  see above
  kinetic energy EKIN   =        12.340835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.255647 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2580: real time      0.2981
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135947.45 KBytes
  max/ min on nodes  :       7032.70       4321.68

    ORTHCH:  cpu time      0.2880: real time      0.2903
     LOOP+:  cpu time     11.8271: real time     11.9668


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6952: real time      3.7270
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8602: real time      3.8934

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7142653E-01  (-0.2467622E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9069283 magnetization 

  free energy =  -0.181066788277E+04  energy without entropy=  -0.181066788277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2910: real time      0.2932
  RMM-DIIS:  cpu time      1.4851: real time      1.4981
    ORTHCH:  cpu time      0.1175: real time      0.1182
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0583: real time      2.0756

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.1347586E-02  (-0.1435070E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9081611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6855
  0.6855

  free energy =  -0.181066923035E+04  energy without entropy=  -0.181066923035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0921
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2844: real time      0.2867
  RMM-DIIS:  cpu time      1.7403: real time      1.7556
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2828: real time      2.3021

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3885340E-03  (-0.3869615E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9088161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7230
  0.7230  0.7230

  free energy =  -0.181066961889E+04  energy without entropy=  -0.181066961889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2823: real time      0.2847
  RMM-DIIS:  cpu time      1.2102: real time      1.2212
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6499: real time      1.6645

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.2261833E-04  (-0.3713335E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9088161 magnetization 

  free energy =  -0.181066964150E+04  energy without entropy=  -0.181066964150E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.7969: real time      0.8029
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.66964150 eV

  energy  without entropy=    -1810.66964150  energy(sigma->0) =    -1810.66964150
 
 d Force = 0.7301297E-01[ 0.177E-01, 0.128E+00]  d Energy = 0.7315950E-01-0.147E-03
 d Force = 0.1412102E+01[ 0.116E+01, 0.166E+01]  d Ewald  = 0.1411980E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0942


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.817901    1.065155
  FORCE total and by dimension   18.449019    2.795867
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.669642  see above
  kinetic energy EKIN   =        12.413534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.256107 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2554: real time      0.3004
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135950.96 KBytes
  max/ min on nodes  :       7032.10       4321.67

    ORTHCH:  cpu time      0.2828: real time      0.2850
     LOOP+:  cpu time     11.6280: real time     11.7730


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.6765: real time      3.7074
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8414: real time      3.8737

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7016996E-01  (-0.2771680E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9076397 magnetization 

  free energy =  -0.181073978885E+04  energy without entropy=  -0.181073978885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0187: real time      0.0189
    EDDIAG:  cpu time      0.2933: real time      0.2956
  RMM-DIIS:  cpu time      1.4708: real time      1.4835
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9981: real time      2.0149

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1357591E-02  (-0.1439313E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9079133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925

  free energy =  -0.181074114644E+04  energy without entropy=  -0.181074114644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0963: real time      0.0970
    SETDIJ:  cpu time      0.0208: real time      0.0208
    EDDIAG:  cpu time      0.2896: real time      0.2919
  RMM-DIIS:  cpu time      1.7144: real time      1.7296
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2682: real time      2.2875

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3636515E-03  (-0.3626152E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9079235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690  0.6690

  free energy =  -0.181074151009E+04  energy without entropy=  -0.181074151009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0694
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2890: real time      0.2914
  RMM-DIIS:  cpu time      1.2056: real time      1.2163
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6527: real time      1.6686

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2372309E-04  (-0.3726607E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9079235 magnetization 

  free energy =  -0.181074153382E+04  energy without entropy=  -0.181074153382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8435: real time      0.8496
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0608: real time      0.0610
    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  =     -1810.74153382 eV

  energy  without entropy=    -1810.74153382  energy(sigma->0) =    -1810.74153382
 
 d Force = 0.7170212E-01[ 0.154E-01, 0.128E+00]  d Energy = 0.7189231E-01-0.190E-03
 d Force = 0.1453582E+01[ 0.119E+01, 0.172E+01]  d Ewald  = 0.1453443E+01 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.688089    1.058112
  FORCE total and by dimension   18.327039    2.662670
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.741534  see above
  kinetic energy EKIN   =        12.484932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.256602 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2602: real time      0.2742
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135947.64 KBytes
  max/ min on nodes  :       7030.33       4322.90

    ORTHCH:  cpu time      0.2865: real time      0.2890
     LOOP+:  cpu time     11.5905: real time     11.7047


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0661
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7193: real time      3.7521
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8819: real time      3.9163

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6463748E-01  (-0.1921939E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9061547 magnetization 

  free energy =  -0.181080614757E+04  energy without entropy=  -0.181080614757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2931: real time      0.2955
  RMM-DIIS:  cpu time      1.5198: real time      1.5339
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0455: real time      2.0642

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1175278E-02  (-0.1243343E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9073486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343

  free energy =  -0.181080732285E+04  energy without entropy=  -0.181080732285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.7325: real time      1.7489
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2483: real time      2.2689

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3189958E-03  (-0.3188189E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9080368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  0.6119  0.6119

  free energy =  -0.181080764184E+04  energy without entropy=  -0.181080764184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2839: real time      0.2871
  RMM-DIIS:  cpu time      1.1552: real time      1.1684
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5961: real time      1.6138

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.2153844E-04  (-0.3234448E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9080368 magnetization 

  free energy =  -0.181080766338E+04  energy without entropy=  -0.181080766338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8008: real time      0.8068
    FORCOR:  cpu time      0.1238: real time      0.1243
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.80766338 eV

  energy  without entropy=    -1810.80766338  energy(sigma->0) =    -1810.80766338
 
 d Force = 0.6597216E-01[ 0.865E-02, 0.123E+00]  d Energy = 0.6612956E-01-0.157E-03
 d Force = 0.1441642E+01[ 0.117E+01, 0.171E+01]  d Ewald  = 0.1441494E+01 0.148E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: 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     2.659214    1.051741
  FORCE total and by dimension   18.216680    2.509855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.807663  see above
  kinetic energy EKIN   =        12.550632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.257031 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2566: real time      0.3496
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135954.93 KBytes
  max/ min on nodes  :       7029.31       4323.95

    ORTHCH:  cpu time      0.2837: real time      0.2860
     LOOP+:  cpu time     11.5542: real time     11.7540


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.6374: real time      3.6682
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8022: real time      3.8346

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5445924E-01  (-0.1859046E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9069728 magnetization 

  free energy =  -0.181086210108E+04  energy without entropy=  -0.181086210108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2899: real time      0.2922
  RMM-DIIS:  cpu time      1.5240: real time      1.5383
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0461: real time      2.0645

 eigenvalue-minimisations  :  1538
 total energy-change (2. order) :-0.1539535E-02  (-0.1656436E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9071995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099

  free energy =  -0.181086364061E+04  energy without entropy=  -0.181086364061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2844: real time      0.2868
  RMM-DIIS:  cpu time      1.7408: real time      1.7564
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2594: real time      2.2790

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4107872E-03  (-0.4171473E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9072384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7389
  0.7389  0.7389

  free energy =  -0.181086405140E+04  energy without entropy=  -0.181086405140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2836: real time      0.2859
  RMM-DIIS:  cpu time      1.1774: real time      1.1884
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6169: real time      1.6315

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1968625E-04  (-0.4169931E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9072384 magnetization 

  free energy =  -0.181086407109E+04  energy without entropy=  -0.181086407109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8033: real time      0.8095
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.86407109 eV

  energy  without entropy=    -1810.86407109  energy(sigma->0) =    -1810.86407109
 
 d Force = 0.5624740E-01[-0.189E-02, 0.114E+00]  d Energy = 0.5640771E-01-0.160E-03
 d Force = 0.1380107E+01[ 0.110E+01, 0.166E+01]  d Ewald  = 0.1379954E+01 0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.663427    1.046642
  FORCE total and by dimension   18.128364    2.349584
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.864071  see above
  kinetic energy EKIN   =        12.606660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.257411 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2556: real time      0.2957
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135953.86 KBytes
  max/ min on nodes  :       7028.18       4324.89

    ORTHCH:  cpu time      0.2869: real time      0.2892
     LOOP+:  cpu time     11.5100: real time     11.6627


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0678
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.8930: real time      3.9252
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.0580: real time      4.0919

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4170079E-01  (-0.2815208E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9055990 magnetization 

  free energy =  -0.181090575220E+04  energy without entropy=  -0.181090575220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0716
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2905: real time      0.2929
  RMM-DIIS:  cpu time      1.4667: real time      1.4796
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9906: real time      2.0117

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1513995E-02  (-0.1615444E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9068324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  0.6769

  free energy =  -0.181090726619E+04  energy without entropy=  -0.181090726619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      1.7458: real time      1.7612
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2605: real time      2.2798

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4267965E-03  (-0.4220413E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9075994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475  0.7475

  free energy =  -0.181090769299E+04  energy without entropy=  -0.181090769299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0668
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2830: real time      0.2854
  RMM-DIIS:  cpu time      1.2486: real time      1.2593
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6883: real time      1.7028

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2504989E-04  (-0.4239219E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9075994 magnetization 

  free energy =  -0.181090771804E+04  energy without entropy=  -0.181090771804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7986: real time      0.8045
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.90771804 eV

  energy  without entropy=    -1810.90771804  energy(sigma->0) =    -1810.90771804
 
 d Force = 0.4349157E-01[-0.151E-01, 0.102E+00]  d Energy = 0.4364695E-01-0.155E-03
 d Force = 0.1275409E+01[ 0.985E+00, 0.157E+01]  d Ewald  = 0.1275257E+01 0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: 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     2.659625    1.042975
  FORCE total and by dimension   18.064863    2.310693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.907718  see above
  kinetic energy EKIN   =        12.649995
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.257723 eV

  maximum distance moved by ions :      0.78E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   320.342
 mean temperature <T/S>/<1/S>  :   320.342

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2646: real time      0.3108
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135939.21 KBytes
  max/ min on nodes  :       7027.01       4323.78

    ORTHCH:  cpu time      0.3261: real time      0.3283
     LOOP+:  cpu time     11.8685: real time     12.0190


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0961: real time      0.0971
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7450: real time      3.7771
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.9389: real time      3.9726

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2723747E-01  (-0.2108146E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9072999 magnetization 

  free energy =  -0.181093493045E+04  energy without entropy=  -0.181093493045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0691
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2922: real time      0.2944
  RMM-DIIS:  cpu time      1.4623: real time      1.4752
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9895: real time      2.0073

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1347194E-02  (-0.1423634E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9072648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216

  free energy =  -0.181093627765E+04  energy without entropy=  -0.181093627765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2885: real time      0.2908
  RMM-DIIS:  cpu time      1.8228: real time      1.8404
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3435: real time      2.3651

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3826856E-03  (-0.3849587E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9071292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494  0.6494

  free energy =  -0.181093666033E+04  energy without entropy=  -0.181093666033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0954
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2907: real time      0.2931
  RMM-DIIS:  cpu time      1.1816: real time      1.1921
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6587: real time      1.6729

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.2027844E-04  (-0.3669721E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9071292 magnetization 

  free energy =  -0.181093668061E+04  energy without entropy=  -0.181093668061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8377: real time      0.8448
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.93668061 eV

  energy  without entropy=    -1810.93668061  energy(sigma->0) =    -1810.93668061
 
 d Force = 0.2877737E-01[-0.301E-01, 0.876E-01]  d Energy = 0.2896257E-01-0.185E-03
 d Force = 0.1135646E+01[ 0.839E+00, 0.143E+01]  d Ewald  = 0.1135496E+01 0.151E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.1170


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.644531    1.041114
  FORCE total and by dimension   18.032619    2.330031
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.936681  see above
  kinetic energy EKIN   =        12.678687
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.257993 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2584: real time      0.2885
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135936.49 KBytes
  max/ min on nodes  :       7026.54       4324.64

    ORTHCH:  cpu time      0.2874: real time      0.2896
     LOOP+:  cpu time     11.7536: real time     11.9115


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0665
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time      3.6584: real time      3.6890
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8215: real time      3.8538

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1177884E-01  (-0.2377566E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9064191 magnetization 

  free energy =  -0.181094843917E+04  energy without entropy=  -0.181094843917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.4629: real time      1.4765
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9873: real time      2.0050

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1281343E-02  (-0.1358314E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9071795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.181094972052E+04  energy without entropy=  -0.181094972052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.7667: real time      1.7829
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2824: real time      2.3027

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3613946E-03  (-0.3609134E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9077031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663  0.6663

  free energy =  -0.181095008191E+04  energy without entropy=  -0.181095008191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.1701: real time      1.1835
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6102: real time      1.6271

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.2037587E-04  (-0.3533365E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9077031 magnetization 

  free energy =  -0.181095010229E+04  energy without entropy=  -0.181095010229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0755
    FORLOC:  cpu time      0.0478: real time      0.0480
    FORNL :  cpu time      0.8003: real time      0.8061
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1810.95010229 eV

  energy  without entropy=    -1810.95010229  energy(sigma->0) =    -1810.95010229
 
 d Force = 0.1321328E-01[-0.456E-01, 0.720E-01]  d Energy = 0.1342167E-01-0.208E-03
 d Force = 0.9701902E+00[ 0.670E+00, 0.127E+01]  d Ewald  = 0.9700474E+00 0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: 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     2.617193    1.040992
  FORCE total and by dimension   18.030516    2.336552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.950102  see above
  kinetic energy EKIN   =        12.691886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258216 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3164: real time      0.3255
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135938.72 KBytes
  max/ min on nodes  :       7027.30       4324.53

    ORTHCH:  cpu time      0.2854: real time      0.2877
     LOOP+:  cpu time     11.5574: real time     11.6714


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.6422: real time      3.6714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1054: real time      0.1059
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8359: real time      3.8666

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3664182E-02  (-0.1872334E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9078967 magnetization 

  free energy =  -0.181094641773E+04  energy without entropy=  -0.181094641773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0200: real time      0.0203
    EDDIAG:  cpu time      0.3575: real time      0.3600
  RMM-DIIS:  cpu time      1.4655: real time      1.4781
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0583: real time      2.0753

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1407265E-02  (-0.1518417E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9076135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

  free energy =  -0.181094782499E+04  energy without entropy=  -0.181094782499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0186: real time      0.0186
    EDDIAG:  cpu time      0.2859: real time      0.2882
  RMM-DIIS:  cpu time      1.8001: real time      1.8154
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3204: real time      2.3397

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4079352E-03  (-0.4112111E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9073645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6855
  0.6855  0.6855

  free energy =  -0.181094823293E+04  energy without entropy=  -0.181094823293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1754: real time      0.1764
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2813: real time      0.2835
  RMM-DIIS:  cpu time      1.2124: real time      1.2231
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7598: real time      1.7742

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.1764423E-04  (-0.3994900E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9073645 magnetization 

  free energy =  -0.181094825057E+04  energy without entropy=  -0.181094825057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8040: real time      1.4910
    FORCOR:  cpu time      0.1348: real time      0.1355
    FORHAR:  cpu time      0.0600: real time      0.0621
    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  =     -1810.94825057 eV

  energy  without entropy=    -1810.94825057  energy(sigma->0) =    -1810.94825057
 
 d Force =-0.2139125E-02[-0.607E-01, 0.564E-01]  d Energy =-0.1851714E-02-0.287E-03
 d Force = 0.7890740E+00[ 0.487E+00, 0.109E+01]  d Ewald  = 0.7889445E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.580864    1.042609
  FORCE total and by dimension   18.058516    2.331018
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.948251  see above
  kinetic energy EKIN   =        12.689801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258450 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2577: real time      0.2924
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135939.81 KBytes
  max/ min on nodes  :       7024.77       4324.16

    ORTHCH:  cpu time      0.2856: real time      0.2877
     LOOP+:  cpu time     11.7735: real time     12.5876


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.6870: real time      3.7178
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8509: real time      3.8831

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1781329E-01  (-0.2093244E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9068063 magnetization 

  free energy =  -0.181093041964E+04  energy without entropy=  -0.181093041964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0699
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2929: real time      0.2952
  RMM-DIIS:  cpu time      1.5060: real time      1.5192
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0364: real time      2.0535

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1361647E-02  (-0.1478807E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9077100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.6715

  free energy =  -0.181093178128E+04  energy without entropy=  -0.181093178128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2804: real time      0.2826
  RMM-DIIS:  cpu time      1.7414: real time      1.7568
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2560: real time      2.2754

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4058459E-03  (-0.4057104E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9083081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  0.7343  0.7343

  free energy =  -0.181093218713E+04  energy without entropy=  -0.181093218713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2843: real time      0.2866
  RMM-DIIS:  cpu time      1.1730: real time      1.1834
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6147: real time      1.6286

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.1875983E-04  (-0.3972205E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9083081 magnetization 

  free energy =  -0.181093220589E+04  energy without entropy=  -0.181093220589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7980: real time      0.8046
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0606
    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  =     -1810.93220589 eV

  energy  without entropy=    -1810.93220589  energy(sigma->0) =    -1810.93220589
 
 d Force =-0.1625290E-01[-0.742E-01, 0.417E-01]  d Energy =-0.1604468E-01-0.208E-03
 d Force = 0.6024229E+00[ 0.301E+00, 0.904E+00]  d Ewald  = 0.6023134E+00 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.527711    1.045302
  FORCE total and by dimension   18.105163    2.305947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.932206  see above
  kinetic energy EKIN   =        12.673649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258557 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2570: real time      0.3080
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135933.50 KBytes
  max/ min on nodes  :       7024.43       4324.16

    ORTHCH:  cpu time      0.2839: real time      0.2861
     LOOP+:  cpu time     11.5372: real time     11.6865


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0693
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.8728: real time      3.9034
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      4.0379: real time      4.0701

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2987932E-01  (-0.2641100E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9090618 magnetization 

  free energy =  -0.181090230781E+04  energy without entropy=  -0.181090230781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2885: real time      0.2908
  RMM-DIIS:  cpu time      1.4676: real time      1.4805
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0754: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9906: real time      2.0073

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1370925E-02  (-0.1501631E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9085981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.181090367874E+04  energy without entropy=  -0.181090367874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0715
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2805: real time      0.2828
  RMM-DIIS:  cpu time      1.7419: real time      1.7572
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2561: real time      2.2795

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3924308E-03  (-0.3940589E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9082869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7331
  0.7331  0.7331

  free energy =  -0.181090407117E+04  energy without entropy=  -0.181090407117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0213: real time      0.0214
    EDDIAG:  cpu time      0.3187: real time      0.3212
  RMM-DIIS:  cpu time      2.3493: real time      2.4818
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8268: real time      2.9632

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1527215E-04  (-0.4011176E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9082869 magnetization 

  free energy =  -0.181090408644E+04  energy without entropy=  -0.181090408644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0733: real time      0.0738
    FORLOC:  cpu time      0.0480: real time      0.0481
    FORNL :  cpu time      0.9161: real time      0.9228
    FORCOR:  cpu time      0.1607: real time      0.1614
    FORHAR:  cpu time      0.0954: real time      0.0958
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.90408644 eV

  energy  without entropy=    -1810.90408644  energy(sigma->0) =    -1810.90408644
 
 d Force =-0.2828466E-01[-0.855E-01, 0.290E-01]  d Energy =-0.2811945E-01-0.165E-03
 d Force = 0.4195851E+00[ 0.121E+00, 0.719E+00]  d Ewald  = 0.4194897E+00 0.954E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0971: real time      0.0978


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.504801    1.048867
  FORCE total and by dimension   18.166910    2.270823
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.904086  see above
  kinetic energy EKIN   =        12.645505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258582 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3371: real time      0.3715
    FEWALD:  cpu time      0.0149: real time      0.0149

 real space projection operators:
  total allocation   :     135922.23 KBytes
  max/ min on nodes  :       7023.08       4324.30

    ORTHCH:  cpu time      0.3531: real time      0.3555
     LOOP+:  cpu time     13.2765: real time     13.5364


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0718
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6629: real time      3.6946
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8302: real time      3.8636

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3912553E-01  (-0.2062217E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9084026 magnetization 

  free energy =  -0.181086494564E+04  energy without entropy=  -0.181086494564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2897: real time      0.2922
  RMM-DIIS:  cpu time      1.5269: real time      1.5401
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0490: real time      2.0672

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1228905E-02  (-0.1325262E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9089089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708

  free energy =  -0.181086617454E+04  energy without entropy=  -0.181086617454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0754
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2973: real time      0.3047
  RMM-DIIS:  cpu time      1.7412: real time      1.7567
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2819: real time      2.3073

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3525680E-03  (-0.3547777E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9092693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7049
  0.7049  0.7049

  free energy =  -0.181086652711E+04  energy without entropy=  -0.181086652711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0889
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2844
  RMM-DIIS:  cpu time      1.3479: real time      1.3770
    ORTHCH:  cpu time      0.0810: real time      0.0816
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8198: real time      1.8525

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.1707637E-04  (-0.3445796E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9092693 magnetization 

  free energy =  -0.181086654418E+04  energy without entropy=  -0.181086654418E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0997: real time      0.1003
    FORLOC:  cpu time      0.0492: real time      0.0507
    FORNL :  cpu time      0.8608: real time      0.8691
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.86654418 eV

  energy  without entropy=    -1810.86654418  energy(sigma->0) =    -1810.86654418
 
 d Force =-0.3776185E-01[-0.943E-01, 0.188E-01]  d Energy =-0.3754226E-01-0.220E-03
 d Force = 0.2490999E+00[-0.459E-01, 0.544E+00]  d Ewald  = 0.2490290E+00 0.710E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0917


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.514751    1.053002
  FORCE total and by dimension   18.238527    2.220090
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.866544  see above
  kinetic energy EKIN   =        12.607909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258635 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2592: real time      0.2922
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135923.49 KBytes
  max/ min on nodes  :       7022.09       4323.73

    ORTHCH:  cpu time      0.2829: real time      0.2851
     LOOP+:  cpu time     11.8517: real time     12.0138


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6442: real time      3.6753
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8085: real time      3.8411

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4582895E-01  (-0.2052928E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9103220 magnetization 

  free energy =  -0.181082069815E+04  energy without entropy=  -0.181082069815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2902: real time      0.2926
  RMM-DIIS:  cpu time      1.5172: real time      1.5301
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0895: real time      0.0900
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0555: real time      2.0725

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1224124E-02  (-0.1326125E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9096956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

  free energy =  -0.181082192228E+04  energy without entropy=  -0.181082192228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0731
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2831: real time      0.2855
  RMM-DIIS:  cpu time      1.7251: real time      1.7404
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2475: real time      2.2671

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3310085E-03  (-0.3317906E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9093345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870  0.6870

  free energy =  -0.181082225329E+04  energy without entropy=  -0.181082225329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.1422: real time      1.1541
    ORTHCH:  cpu time      0.0810: real time      0.0815
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5949: real time      1.6104

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.1510084E-04  (-0.3437068E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9093345 magnetization 

  free energy =  -0.181082226839E+04  energy without entropy=  -0.181082226839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0766: real time      0.0772
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8040: real time      0.8100
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.82226839 eV

  energy  without entropy=    -1810.82226839  energy(sigma->0) =    -1810.82226839
 
 d Force =-0.4444339E-01[-0.100E+00, 0.113E-01]  d Energy =-0.4427580E-01-0.168E-03
 d Force = 0.9803775E-01[-0.192E+00, 0.388E+00]  d Ewald  = 0.9799018E-01 0.476E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0955: real time      0.0961


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.517307    1.057423
  FORCE total and by dimension   18.315096    2.153810
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.822268  see above
  kinetic energy EKIN   =        12.563649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258620 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2596: real time      0.2722
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135935.12 KBytes
  max/ min on nodes  :       7023.77       4325.12

    ORTHCH:  cpu time      0.2869: real time      0.2892
     LOOP+:  cpu time     11.5366: real time     11.6508


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0695
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6593: real time      3.6901
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8254: real time      3.8579

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.4980283E-01  (-0.2249653E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9096095 magnetization 

  free energy =  -0.181077245046E+04  energy without entropy=  -0.181077245046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2882: real time      0.2904
  RMM-DIIS:  cpu time      1.5217: real time      1.5343
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0439: real time      2.0605

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1386615E-02  (-0.1473518E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9100559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618

  free energy =  -0.181077383707E+04  energy without entropy=  -0.181077383707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7332: real time      1.7482
    ORTHCH:  cpu time      0.0715: real time      0.0719
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2502: real time      2.2692

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3852900E-03  (-0.3848194E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9103671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.6894  0.6894

  free energy =  -0.181077422236E+04  energy without entropy=  -0.181077422236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0663
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2846: real time      0.2870
  RMM-DIIS:  cpu time      1.1475: real time      1.1580
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5875: real time      1.6024

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.2209408E-04  (-0.3789049E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9103671 magnetization 

  free energy =  -0.181077424446E+04  energy without entropy=  -0.181077424446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7937: real time      0.7995
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0598: real time      0.0600
    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  =     -1810.77424446 eV

  energy  without entropy=    -1810.77424446  energy(sigma->0) =    -1810.77424446
 
 d Force =-0.4820611E-01[-0.103E+00, 0.686E-02]  d Energy =-0.4802393E-01-0.182E-03
 d Force =-0.2769616E-01[-0.311E+00, 0.256E+00]  d Ewald  =-0.2771862E-01 0.225E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.517466    1.061839
  FORCE total and by dimension   18.391599    2.077207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.774244  see above
  kinetic energy EKIN   =        12.515627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258618 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2536: real time      0.3045
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135944.27 KBytes
  max/ min on nodes  :       7023.67       4324.16

    ORTHCH:  cpu time      0.2864: real time      0.2887
     LOOP+:  cpu time     11.4798: real time     11.6287


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.6997: real time      3.7289
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1094: real time      0.1104
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8967: real time      3.9280

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.5047321E-01  (-0.2579139E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9113142 magnetization 

  free energy =  -0.181072374916E+04  energy without entropy=  -0.181072374916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0805
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.3215: real time      0.3240
  RMM-DIIS:  cpu time      1.4690: real time      1.4816
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0387: real time      2.0555

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1366016E-02  (-0.1472174E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9106782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582

  free energy =  -0.181072511517E+04  energy without entropy=  -0.181072511517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2871: real time      0.2895
  RMM-DIIS:  cpu time      1.7340: real time      1.7493
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2542: real time      2.2735

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3756916E-03  (-0.3789318E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9103521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854  0.6854

  free energy =  -0.181072549086E+04  energy without entropy=  -0.181072549086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2897: real time      0.2921
  RMM-DIIS:  cpu time      1.1719: real time      1.1822
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6182: real time      1.6321

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.1625980E-04  (-0.3736946E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9103521 magnetization 

  free energy =  -0.181072550712E+04  energy without entropy=  -0.181072550712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.8013: real time      0.8072
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.72550712 eV

  energy  without entropy=    -1810.72550712  energy(sigma->0) =    -1810.72550712
 
 d Force =-0.4895230E-01[-0.103E+00, 0.529E-02]  d Energy =-0.4873734E-01-0.215E-03
 d Force =-0.1240553E+00[-0.400E+00, 0.152E+00]  d Ewald  =-0.1240661E+00 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.510035    1.065924
  FORCE total and by dimension   18.462341    2.081213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.725507  see above
  kinetic energy EKIN   =        12.466852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258655 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2549: real time      0.2904
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135957.74 KBytes
  max/ min on nodes  :       7025.38       4324.12

    ORTHCH:  cpu time      0.3437: real time      0.3460
     LOOP+:  cpu time     11.6480: real time     11.7798


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0687
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      3.8829: real time      3.9151
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0478: real time      4.0816

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4847381E-01  (-0.2420205E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9103602 magnetization 

  free energy =  -0.181067701705E+04  energy without entropy=  -0.181067701705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2883: real time      0.2906
  RMM-DIIS:  cpu time      1.4620: real time      1.4746
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9849: real time      2.0017

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1294484E-02  (-0.1403959E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9108704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579

  free energy =  -0.181067831154E+04  energy without entropy=  -0.181067831154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0705
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2803: real time      0.2826
  RMM-DIIS:  cpu time      1.7257: real time      1.7413
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2400: real time      2.2633

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3611509E-03  (-0.3634874E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9112332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  0.7405  0.7405

  free energy =  -0.181067867269E+04  energy without entropy=  -0.181067867269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.2359: real time      1.2464
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6745: real time      1.6885

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1550958E-04  (-0.3691002E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9112332 magnetization 

  free energy =  -0.181067868820E+04  energy without entropy=  -0.181067868820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7995: real time      0.8054
    FORCOR:  cpu time      0.1249: real time      0.1256
    FORHAR:  cpu time      0.0703: real time      0.0706
    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  =     -1810.67868820 eV

  energy  without entropy=    -1810.67868820  energy(sigma->0) =    -1810.67868820
 
 d Force =-0.4697721E-01[-0.101E+00, 0.678E-02]  d Energy =-0.4681892E-01-0.158E-03
 d Force =-0.1885361E+00[-0.457E+00, 0.804E-01]  d Ewald  =-0.1885408E+00 0.471E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1067: real time      0.1076


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.496810    1.069755
  FORCE total and by dimension   18.528706    2.178639
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.678688  see above
  kinetic energy EKIN   =        12.420041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258648 eV

  maximum distance moved by ions :      0.78E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   325.891
 mean temperature <T/S>/<1/S>  :   325.891

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3652: real time      0.3821
    FEWALD:  cpu time      0.0122: real time      0.0123

 real space projection operators:
  total allocation   :     135971.79 KBytes
  max/ min on nodes  :       7024.31       4324.25

    ORTHCH:  cpu time      0.3064: real time      0.3085
     LOOP+:  cpu time     11.8858: real time     12.0067


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6414: real time      3.6728
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8046: real time      3.8377

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4405426E-01  (-0.1923311E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9121132 magnetization 

  free energy =  -0.181063461843E+04  energy without entropy=  -0.181063461843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0913
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2899: real time      0.2924
  RMM-DIIS:  cpu time      1.4660: real time      1.4788
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0147: real time      2.0317

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1297289E-02  (-0.1425263E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9113398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.181063591572E+04  energy without entropy=  -0.181063591572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0674
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2807: real time      0.2832
  RMM-DIIS:  cpu time      1.8092: real time      1.8255
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3234: real time      2.3445

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3615524E-03  (-0.3671773E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9109687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7254
  0.7254  0.7254

  free energy =  -0.181063627727E+04  energy without entropy=  -0.181063627727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2807: real time      0.2831
  RMM-DIIS:  cpu time      1.1933: real time      1.2036
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6308: real time      1.6448

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.1262764E-04  (-0.3685396E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9109687 magnetization 

  free energy =  -0.181063628990E+04  energy without entropy=  -0.181063628990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.8543: real time      0.8611
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.63628990 eV

  energy  without entropy=    -1810.63628990  energy(sigma->0) =    -1810.63628990
 
 d Force =-0.4254522E-01[-0.957E-01, 0.106E-01]  d Energy =-0.4239830E-01-0.147E-03
 d Force =-0.2202753E+00[-0.482E+00, 0.414E-01]  d Ewald  =-0.2202722E+00-0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.479551    1.073146
  FORCE total and by dimension   18.587435    2.257983
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.636290  see above
  kinetic energy EKIN   =        12.377647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258643 eV

  maximum distance moved by ions :      0.76E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2587: real time      0.2697
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135981.89 KBytes
  max/ min on nodes  :       7025.73       4325.47

    ORTHCH:  cpu time      0.2859: real time      0.2882
     LOOP+:  cpu time     11.6558: real time     11.7683


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6540: real time      3.6854
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8180: real time      3.8509

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3713729E-01  (-0.2512594E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9108346 magnetization 

  free energy =  -0.181059913998E+04  energy without entropy=  -0.181059913998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2898: real time      0.2922
  RMM-DIIS:  cpu time      1.4596: real time      1.4728
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9856: real time      2.0029

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1228764E-02  (-0.1338970E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9112252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  0.6804

  free energy =  -0.181060036874E+04  energy without entropy=  -0.181060036874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.7471: real time      1.7622
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2630: real time      2.2823

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3357690E-03  (-0.3377962E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9115523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  0.7642  0.7642

  free energy =  -0.181060070451E+04  energy without entropy=  -0.181060070451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2833: real time      0.2858
  RMM-DIIS:  cpu time      1.1592: real time      1.1700
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5994: real time      1.6138

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1584330E-04  (-0.3640780E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9115523 magnetization 

  free energy =  -0.181060072035E+04  energy without entropy=  -0.181060072035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7979: real time      0.8039
    FORCOR:  cpu time      0.1348: real time      0.1356
    FORHAR:  cpu time      0.0869: real time      0.0873
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.60072035 eV

  energy  without entropy=    -1810.60072035  energy(sigma->0) =    -1810.60072035
 
 d Force =-0.3575182E-01[-0.884E-01, 0.169E-01]  d Energy =-0.3556954E-01-0.182E-03
 d Force =-0.2196846E+00[-0.475E+00, 0.351E-01]  d Ewald  =-0.2196732E+00-0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.454023    1.076105
  FORCE total and by dimension   18.638677    2.321341
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.600720  see above
  kinetic energy EKIN   =        12.342024
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258696 eV

  maximum distance moved by ions :      0.74E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2546: real time      0.2914
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135980.48 KBytes
  max/ min on nodes  :       7025.51       4323.99

    ORTHCH:  cpu time      0.2871: real time      0.2895
     LOOP+:  cpu time     11.4830: real time     11.6196


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6667: real time      3.6989
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8288: real time      3.8626

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2822763E-01  (-0.1820621E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9120886 magnetization 

  free energy =  -0.181057247688E+04  energy without entropy=  -0.181057247688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0684
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2881: real time      0.2904
  RMM-DIIS:  cpu time      1.4639: real time      1.4769
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9867: real time      2.0037

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1133678E-02  (-0.1238498E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9115413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  0.6882

  free energy =  -0.181057361056E+04  energy without entropy=  -0.181057361056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.3967: real time      0.3994
  RMM-DIIS:  cpu time      1.7450: real time      1.7616
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0737: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3748: real time      2.3965

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3256333E-03  (-0.3278364E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9111884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965  0.6965

  free energy =  -0.181057393619E+04  energy without entropy=  -0.181057393619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.1404: real time      1.1509
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5788: real time      1.5930

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) :-0.1331812E-04  (-0.3307773E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9111884 magnetization 

  free energy =  -0.181057394951E+04  energy without entropy=  -0.181057394951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8026: real time      0.8087
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.57394951 eV

  energy  without entropy=    -1810.57394951  energy(sigma->0) =    -1810.57394951
 
 d Force =-0.2697672E-01[-0.791E-01, 0.252E-01]  d Energy =-0.2677084E-01-0.206E-03
 d Force =-0.1888780E+00[-0.437E+00, 0.597E-01]  d Ewald  =-0.1888568E+00-0.212E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     2.498766    1.078625
  FORCE total and by dimension   18.682335    2.365870
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.573950  see above
  kinetic energy EKIN   =        12.315152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258797 eV

  maximum distance moved by ions :      0.72E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2572: real time      0.2915
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135985.98 KBytes
  max/ min on nodes  :       7025.65       4323.63

    ORTHCH:  cpu time      0.2852: real time      0.2875
     LOOP+:  cpu time     11.5545: real time     11.7327


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6561: real time      3.6915
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8195: real time      3.8564

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1824518E-01  (-0.1854980E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9106521 magnetization 

  free energy =  -0.181055569101E+04  energy without entropy=  -0.181055569101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2924: real time      0.2950
  RMM-DIIS:  cpu time      1.5411: real time      1.5543
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0699: real time      2.0874

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1300475E-02  (-0.1382846E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9111113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524

  free energy =  -0.181055699149E+04  energy without entropy=  -0.181055699149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2854: real time      0.2877
  RMM-DIIS:  cpu time      1.7369: real time      1.7524
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2555: real time      2.2751

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3684560E-03  (-0.3713400E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9113572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733  0.6733

  free energy =  -0.181055735994E+04  energy without entropy=  -0.181055735994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.1545: real time      1.1647
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5936: real time      1.6073

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.1961866E-04  (-0.3474921E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9113572 magnetization 

  free energy =  -0.181055737956E+04  energy without entropy=  -0.181055737956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7970: real time      0.8029
    FORCOR:  cpu time      0.1233: real time      0.1238
    FORHAR:  cpu time      0.0607: real time      0.0610
    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  =     -1810.55737956 eV

  energy  without entropy=    -1810.55737956  energy(sigma->0) =    -1810.55737956
 
 d Force =-0.1675621E-01[-0.688E-01, 0.353E-01]  d Energy =-0.1656995E-01-0.186E-03
 d Force =-0.1312025E+00[-0.375E+00, 0.112E+00]  d Ewald  =-0.1311886E+00-0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     2.553096    1.080475
  FORCE total and by dimension   18.714380    2.394133
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.557380  see above
  kinetic energy EKIN   =        12.298469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.258910 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2551: real time      0.2905
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135982.84 KBytes
  max/ min on nodes  :       7025.30       4324.30

    ORTHCH:  cpu time      0.2864: real time      0.2886
     LOOP+:  cpu time     11.5171: real time     11.6553


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.8798: real time      3.9144
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0433: real time      4.0794

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7044978E-02  (-0.2350994E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9110088 magnetization 

  free energy =  -0.181055031496E+04  energy without entropy=  -0.181055031496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0693
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2879: real time      0.2907
  RMM-DIIS:  cpu time      1.4648: real time      1.4777
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9891: real time      2.0064

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1360228E-02  (-0.1470523E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9108623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685

  free energy =  -0.181055167519E+04  energy without entropy=  -0.181055167519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2850: real time      0.2879
  RMM-DIIS:  cpu time      1.7382: real time      1.7538
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0839: real time      0.0844
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2647: real time      2.2849

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3775174E-03  (-0.3792712E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9107603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030  0.7030

  free energy =  -0.181055205271E+04  energy without entropy=  -0.181055205271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0708
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.1768: real time      1.1872
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6160: real time      1.6340

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.1612252E-04  (-0.3792951E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9107603 magnetization 

  free energy =  -0.181055206883E+04  energy without entropy=  -0.181055206883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8681: real time      0.8744
    FORCOR:  cpu time      0.1246: real time      0.1252
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.55206883 eV

  energy  without entropy=    -1810.55206883  energy(sigma->0) =    -1810.55206883
 
 d Force =-0.5451299E-02[-0.571E-01, 0.462E-01]  d Energy =-0.5310729E-02-0.141E-03
 d Force =-0.5121466E-01[-0.290E+00, 0.188E+00]  d Ewald  =-0.5119834E-01-0.163E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.589691    1.081761
  FORCE total and by dimension   18.736649    2.401387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.552069  see above
  kinetic energy EKIN   =        12.293057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.259012 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2579: real time      0.2751
    FEWALD:  cpu time      0.0123: real time      0.0124

 real space projection operators:
  total allocation   :     135979.62 KBytes
  max/ min on nodes  :       7025.59       4325.29

    ORTHCH:  cpu time      0.2872: real time      0.2895
     LOOP+:  cpu time     11.7679: real time     11.8929


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7809: real time      3.8124
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0757: real time      0.0763
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9454: real time      3.9785

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4856078E-02  (-0.2626055E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9096578 magnetization 

  free energy =  -0.181055690879E+04  energy without entropy=  -0.181055690879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0689
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2941: real time      0.2964
  RMM-DIIS:  cpu time      1.4665: real time      1.4799
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9957: real time      2.0131

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1352675E-02  (-0.1460780E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9102869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523

  free energy =  -0.181055826146E+04  energy without entropy=  -0.181055826146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1016
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2875: real time      0.2899
  RMM-DIIS:  cpu time      1.7873: real time      1.8030
    ORTHCH:  cpu time      0.0907: real time      0.0912
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3639: real time      2.3839

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3892861E-03  (-0.3909558E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9106200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7426
  0.7426  0.7426

  free energy =  -0.181055865075E+04  energy without entropy=  -0.181055865075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.1238
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2820: real time      0.2845
  RMM-DIIS:  cpu time      1.1745: real time      1.1857
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6427: real time      1.6852

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.1765230E-04  (-0.3877654E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9106200 magnetization 

  free energy =  -0.181055866840E+04  energy without entropy=  -0.181055866840E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7982: real time      0.8040
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.55866840 eV

  energy  without entropy=    -1810.55866840  energy(sigma->0) =    -1810.55866840
 
 d Force = 0.6501151E-02[-0.452E-01, 0.582E-01]  d Energy = 0.6599569E-02-0.984E-04
 d Force = 0.4567779E-01[-0.191E+00, 0.282E+00]  d Ewald  = 0.4570145E-01-0.237E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     2.606219    1.082457
  FORCE total and by dimension   18.748700    2.394159
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.558668  see above
  kinetic energy EKIN   =        12.299558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.259111 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2895: real time      0.3031
    FEWALD:  cpu time      0.0107: real time      0.0108

 real space projection operators:
  total allocation   :     135968.72 KBytes
  max/ min on nodes  :       7025.02       4320.20

    ORTHCH:  cpu time      0.2987: real time      0.3009
     LOOP+:  cpu time     11.7746: real time     11.9153


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.6880: real time      3.7189
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8531: real time      3.8855

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1656653E-01  (-0.2827507E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9095892 magnetization 

  free energy =  -0.181057521727E+04  energy without entropy=  -0.181057521727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0881
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2930: real time      0.2953
  RMM-DIIS:  cpu time      1.4755: real time      1.4890
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0230: real time      2.0406

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1451547E-02  (-0.1561211E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9097433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  0.6360

  free energy =  -0.181057666882E+04  energy without entropy=  -0.181057666882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2809: real time      0.2832
  RMM-DIIS:  cpu time      1.7696: real time      1.7847
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0756: real time      0.0760
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2850: real time      2.3040

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4052090E-03  (-0.4069520E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9097512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.7138  0.7138

  free energy =  -0.181057707403E+04  energy without entropy=  -0.181057707403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2815: real time      0.2837
  RMM-DIIS:  cpu time      1.2180: real time      1.2289
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6559: real time      1.6703

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.1853325E-04  (-0.4123286E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9097512 magnetization 

  free energy =  -0.181057709256E+04  energy without entropy=  -0.181057709256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0732: real time      0.0737
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8029: real time      0.8088
    FORCOR:  cpu time      0.1247: real time      0.1252
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.57709256 eV

  energy  without entropy=    -1810.57709256  energy(sigma->0) =    -1810.57709256
 
 d Force = 0.1826394E-01[-0.336E-01, 0.701E-01]  d Energy = 0.1842416E-01-0.160E-03
 d Force = 0.1532776E+00[-0.815E-01, 0.388E+00]  d Ewald  = 0.1533051E+00-0.274E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0944


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.603166    1.082277
  FORCE total and by dimension   18.745581    2.370226
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.577093  see above
  kinetic energy EKIN   =        12.317776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.259316 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2590: real time      0.2991
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135972.79 KBytes
  max/ min on nodes  :       7026.31       4317.84

    ORTHCH:  cpu time      0.2875: real time      0.2896
     LOOP+:  cpu time     11.6084: real time     11.7473


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7021: real time      3.7327
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8655: real time      3.8977

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2773273E-01  (-0.2395228E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9083733 magnetization 

  free energy =  -0.181060480676E+04  energy without entropy=  -0.181060480676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0689
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2907: real time      0.2932
  RMM-DIIS:  cpu time      1.5401: real time      1.5550
    ORTHCH:  cpu time      0.0712: real time      0.0718
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0658: real time      2.0861

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1327172E-02  (-0.1419708E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9090672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216

  free energy =  -0.181060613393E+04  energy without entropy=  -0.181060613393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2811: real time      0.2837
  RMM-DIIS:  cpu time      1.7933: real time      1.8111
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3086: real time      2.3308

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3799809E-03  (-0.3815084E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9094239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  0.7160  0.7160

  free energy =  -0.181060651391E+04  energy without entropy=  -0.181060651391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.2814: real time      0.2839
  RMM-DIIS:  cpu time      1.1704: real time      1.1821
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6084: real time      1.6241

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1940925E-04  (-0.3770526E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9094239 magnetization 

  free energy =  -0.181060653332E+04  energy without entropy=  -0.181060653332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0477
    FORNL :  cpu time      0.7968: real time      0.8034
    FORCOR:  cpu time      0.1242: real time      0.1250
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.60653332 eV

  energy  without entropy=    -1810.60653332  energy(sigma->0) =    -1810.60653332
 
 d Force = 0.2925096E-01[-0.228E-01, 0.813E-01]  d Energy = 0.2944076E-01-0.190E-03
 d Force = 0.2649886E+00[ 0.302E-01, 0.500E+00]  d Ewald  = 0.2650252E+00-0.365E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.581306    1.081300
  FORCE total and by dimension   18.728673    2.333770
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.606533  see above
  kinetic energy EKIN   =        12.346935
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.259598 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2542: real time      0.2945
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135957.16 KBytes
  max/ min on nodes  :       7026.73       4314.32

    ORTHCH:  cpu time      0.2863: real time      0.2886
     LOOP+:  cpu time     11.6257: real time     11.7731


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0210: real time      0.0210
     EDDAV:  cpu time      3.7145: real time      3.7460
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8798: real time      3.9127

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3709053E-01  (-0.2298853E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9082045 magnetization 

  free energy =  -0.181064360445E+04  energy without entropy=  -0.181064360445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2907: real time      0.2929
  RMM-DIIS:  cpu time      1.4710: real time      1.4836
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9941: real time      2.0107

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1433800E-02  (-0.1539013E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9084801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.6856

  free energy =  -0.181064503825E+04  energy without entropy=  -0.181064503825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0884
    SETDIJ:  cpu time      0.0365: real time      0.0367
    EDDIAG:  cpu time      0.2991: real time      0.3046
  RMM-DIIS:  cpu time      1.7343: real time      1.7564
    ORTHCH:  cpu time      0.0698: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3049: real time      2.3348

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4189145E-03  (-0.4181080E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9085896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7201
  0.7201  0.7201

  free energy =  -0.181064545716E+04  energy without entropy=  -0.181064545716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0661
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2837: real time      0.2859
  RMM-DIIS:  cpu time      1.1936: real time      1.2047
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6342: real time      1.6487

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.2131054E-04  (-0.4065286E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9085896 magnetization 

  free energy =  -0.181064547847E+04  energy without entropy=  -0.181064547847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0745
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8040: real time      0.8100
    FORCOR:  cpu time      0.1235: real time      0.1241
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.64547847 eV

  energy  without entropy=    -1810.64547847  energy(sigma->0) =    -1810.64547847
 
 d Force = 0.3875770E-01[-0.138E-01, 0.913E-01]  d Energy = 0.3894515E-01-0.187E-03
 d Force = 0.3741909E+00[ 0.138E+00, 0.610E+00]  d Ewald  = 0.3742401E+00-0.493E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.538131    1.079664
  FORCE total and by dimension   18.700329    2.303482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.645478  see above
  kinetic energy EKIN   =        12.385558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.259920 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2577: real time      0.2963
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135952.83 KBytes
  max/ min on nodes  :       7026.16       4313.16

    ORTHCH:  cpu time      0.2867: real time      0.2889
     LOOP+:  cpu time     11.6014: real time     11.7491


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8905: real time      3.9230
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0560: real time      4.0898

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4428646E-01  (-0.2096152E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9066189 magnetization 

  free energy =  -0.181068974362E+04  energy without entropy=  -0.181068974362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4693: real time      1.4819
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9937: real time      2.0103

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1326462E-02  (-0.1394681E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9075964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  0.6827

  free energy =  -0.181069107008E+04  energy without entropy=  -0.181069107008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2828
  RMM-DIIS:  cpu time      1.7386: real time      1.7539
    ORTHCH:  cpu time      0.0719: real time      0.0724
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2539: real time      2.2731

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3908916E-03  (-0.3900830E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9081053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747  0.6747

  free energy =  -0.181069146097E+04  energy without entropy=  -0.181069146097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0659
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2839: real time      0.2862
  RMM-DIIS:  cpu time      1.1724: real time      1.1828
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6122: real time      1.6262

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.2257206E-04  (-0.3494932E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9081053 magnetization 

  free energy =  -0.181069148355E+04  energy without entropy=  -0.181069148355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8010: real time      0.8071
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.69148355 eV

  energy  without entropy=    -1810.69148355  energy(sigma->0) =    -1810.69148355
 
 d Force = 0.4585665E-01[-0.756E-02, 0.993E-01]  d Energy = 0.4600507E-01-0.148E-03
 d Force = 0.4746214E+00[ 0.236E+00, 0.713E+00]  d Ewald  = 0.4746918E+00-0.704E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.480281    1.077490
  FORCE total and by dimension   18.662670    2.350818
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.691484  see above
  kinetic energy EKIN   =        12.431244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.260240 eV

  maximum distance moved by ions :      0.86E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   319.303
 mean temperature <T/S>/<1/S>  :   319.303

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2964: real time      0.3145
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135951.10 KBytes
  max/ min on nodes  :       7024.93       4313.63

    ORTHCH:  cpu time      0.2834: real time      0.2855
     LOOP+:  cpu time     11.7473: real time     11.8682


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0680
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8311: real time      3.8625
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9956: real time      4.0286

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4829310E-01  (-0.3006280E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9063022 magnetization 

  free energy =  -0.181073975407E+04  energy without entropy=  -0.181073975407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.4688: real time      1.4815
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9936: real time      2.0104

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1458816E-02  (-0.1540515E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9068950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6877
  0.6877

  free energy =  -0.181074121289E+04  energy without entropy=  -0.181074121289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.7298: real time      1.7448
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2459: real time      2.2650

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3804044E-03  (-0.3790371E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9071865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555  0.6555

  free energy =  -0.181074159330E+04  energy without entropy=  -0.181074159330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0873
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.2413: real time      1.2519
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7002: real time      1.7144

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.2402566E-04  (-0.3991075E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9071865 magnetization 

  free energy =  -0.181074161732E+04  energy without entropy=  -0.181074161732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0742
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8037: real time      0.8096
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.74161732 eV

  energy  without entropy=    -1810.74161732  energy(sigma->0) =    -1810.74161732
 
 d Force = 0.4993476E-01[-0.431E-02, 0.104E+00]  d Energy = 0.5013377E-01-0.199E-03
 d Force = 0.5607295E+00[ 0.318E+00, 0.803E+00]  d Ewald  = 0.5608136E+00-0.841E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     2.506107    1.075076
  FORCE total and by dimension   18.620867    2.392503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.741617  see above
  kinetic energy EKIN   =        12.480982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.260635 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2596: real time      0.2716
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135943.73 KBytes
  max/ min on nodes  :       7026.79       4310.95

    ORTHCH:  cpu time      0.2865: real time      0.2887
     LOOP+:  cpu time     11.7296: real time     11.8548


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0693
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.7216: real time      3.7528
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8869: real time      3.9196

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4911412E-01  (-0.2009665E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9054703 magnetization 

  free energy =  -0.181079070742E+04  energy without entropy=  -0.181079070742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0186: real time      0.0188
    EDDIAG:  cpu time      0.2912: real time      0.2935
  RMM-DIIS:  cpu time      1.4628: real time      1.4754
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9863: real time      2.0030

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1230857E-02  (-0.1292345E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9063851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5931
  0.5931

  free energy =  -0.181079193827E+04  energy without entropy=  -0.181079193827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0955: real time      0.0962
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2833: real time      0.2857
  RMM-DIIS:  cpu time      1.7238: real time      1.7398
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2709: real time      2.2910

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3294751E-03  (-0.3312050E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9068229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5844
  0.5844  0.5844

  free energy =  -0.181079226775E+04  energy without entropy=  -0.181079226775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.1964: real time      1.2069
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6361: real time      1.6504

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.2123990E-04  (-0.3375596E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9068229 magnetization 

  free energy =  -0.181079228899E+04  energy without entropy=  -0.181079228899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.7994: real time      0.8050
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0612: real time      0.0614
    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  =     -1810.79228899 eV

  energy  without entropy=    -1810.79228899  energy(sigma->0) =    -1810.79228899
 
 d Force = 0.5049235E-01[-0.487E-02, 0.106E+00]  d Energy = 0.5067167E-01-0.179E-03
 d Force = 0.6280080E+00[ 0.381E+00, 0.875E+00]  d Ewald  = 0.6281086E+00-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.574743    1.072589
  FORCE total and by dimension   18.577779    2.426218
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.792289  see above
  kinetic energy EKIN   =        12.531263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.261026 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2547: real time      0.2933
    FEWALD:  cpu time      0.0099: real time      0.0100

 real space projection operators:
  total allocation   :     135938.55 KBytes
  max/ min on nodes  :       7025.59       4309.63

    ORTHCH:  cpu time      0.2868: real time      0.2891
     LOOP+:  cpu time     11.5613: real time     11.6985


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.6859: real time      3.7162
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8532: real time      3.8849

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4563068E-01  (-0.1830018E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9057719 magnetization 

  free energy =  -0.181083789843E+04  energy without entropy=  -0.181083789843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2878: real time      0.2900
  RMM-DIIS:  cpu time      1.4759: real time      1.4887
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1087: real time      0.1092
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0317: real time      2.0485

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1405693E-02  (-0.1539350E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9061071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6132
  0.6132

  free energy =  -0.181083930412E+04  energy without entropy=  -0.181083930412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0689
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2846
  RMM-DIIS:  cpu time      1.7302: real time      1.7473
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1256: real time      0.1263
    MIXING:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      2.3024: real time      2.3259

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4002478E-03  (-0.4100554E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9061308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7583
  0.7583  0.7583

  free energy =  -0.181083970437E+04  energy without entropy=  -0.181083970437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0903
    SETDIJ:  cpu time      0.0219: real time      0.0220
    EDDIAG:  cpu time      0.3263: real time      0.3290
  RMM-DIIS:  cpu time      1.1910: real time      1.2033
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7007: real time      1.7171

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.9286690E-05  (-0.4150997E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9061308 magnetization 

  free energy =  -0.181083971366E+04  energy without entropy=  -0.181083971366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0757: real time      0.0762
    FORLOC:  cpu time      0.0469: real time      0.0476
    FORNL :  cpu time      0.8029: real time      0.8099
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.83971366 eV

  energy  without entropy=    -1810.83971366  energy(sigma->0) =    -1810.83971366
 
 d Force = 0.4724321E-01[-0.912E-02, 0.104E+00]  d Energy = 0.4742467E-01-0.181E-03
 d Force = 0.6734289E+00[ 0.422E+00, 0.925E+00]  d Ewald  = 0.6735465E+00-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.650336    1.070511
  FORCE total and by dimension   18.541795    2.453737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.839714  see above
  kinetic energy EKIN   =        12.578300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.261414 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2604: real time      0.2732
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135938.02 KBytes
  max/ min on nodes  :       7028.20       4309.34

    ORTHCH:  cpu time      0.2852: real time      0.2874
     LOOP+:  cpu time     11.6764: real time     11.7948


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.6899: real time      3.7214
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1066: real time      0.1071
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8844: real time      3.9175

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3843293E-01  (-0.2561016E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9044132 magnetization 

  free energy =  -0.181087813730E+04  energy without entropy=  -0.181087813730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.3293: real time      0.3319
  RMM-DIIS:  cpu time      1.4588: real time      1.4712
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0216: real time      2.0384

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1486322E-02  (-0.1605863E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9054004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883

  free energy =  -0.181087962363E+04  energy without entropy=  -0.181087962363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.8064: real time      1.8219
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0770: real time      0.0775
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3237: real time      2.3435

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4249062E-03  (-0.4230507E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9059166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  0.7376  0.7376

  free energy =  -0.181088004853E+04  energy without entropy=  -0.181088004853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.2105: real time      1.2214
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6504: real time      1.6650

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2078996E-04  (-0.4243300E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9059166 magnetization 

  free energy =  -0.181088006932E+04  energy without entropy=  -0.181088006932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7978: real time      0.8036
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0599: real time      0.0602
    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  =     -1810.88006932 eV

  energy  without entropy=    -1810.88006932  energy(sigma->0) =    -1810.88006932
 
 d Force = 0.4013543E-01[-0.174E-01, 0.977E-01]  d Energy = 0.4035566E-01-0.220E-03
 d Force = 0.6953469E+00[ 0.439E+00, 0.952E+00]  d Ewald  = 0.6954842E+00-0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.725079    1.069051
  FORCE total and by dimension   18.516515    2.471911
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.880069  see above
  kinetic energy EKIN   =        12.618247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.261822 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2554: real time      0.3030
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135941.07 KBytes
  max/ min on nodes  :       7027.17       4307.73

    ORTHCH:  cpu time      0.2852: real time      0.2873
     LOOP+:  cpu time     11.6602: real time     11.8079


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0673
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8395: real time      3.8707
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0036: real time      4.0362

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2798505E-01  (-0.2107064E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9049210 magnetization 

  free energy =  -0.181090803358E+04  energy without entropy=  -0.181090803358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2889: real time      0.2913
  RMM-DIIS:  cpu time      1.4611: real time      1.4741
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9863: real time      2.0034

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1364452E-02  (-0.1451219E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9054123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.181090939804E+04  energy without entropy=  -0.181090939804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2827: real time      0.2850
  RMM-DIIS:  cpu time      1.7231: real time      1.7381
    ORTHCH:  cpu time      0.0713: real time      0.0718
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2402: real time      2.2594

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3709602E-03  (-0.3745169E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9056060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299  0.6299

  free energy =  -0.181090976900E+04  energy without entropy=  -0.181090976900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.1707: real time      1.1808
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6104: real time      1.6240

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.1901355E-04  (-0.3836073E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9056060 magnetization 

  free energy =  -0.181090978801E+04  energy without entropy=  -0.181090978801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0750: real time      0.0754
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.8088: real time      0.8148
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.90978801 eV

  energy  without entropy=    -1810.90978801  energy(sigma->0) =    -1810.90978801
 
 d Force = 0.2943149E-01[-0.290E-01, 0.879E-01]  d Energy = 0.2971869E-01-0.287E-03
 d Force = 0.6938142E+00[ 0.433E+00, 0.955E+00]  d Ewald  = 0.6939638E+00-0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.795829    1.068539
  FORCE total and by dimension   18.507630    2.480332
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.909788  see above
  kinetic energy EKIN   =        12.647528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.262260 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2575: real time      0.2961
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135936.72 KBytes
  max/ min on nodes  :       7027.15       4306.04

    ORTHCH:  cpu time      0.2847: real time      0.2870
     LOOP+:  cpu time     11.6316: real time     11.7684


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      3.9422: real time      3.9735
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.1082: real time      4.1409

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1420392E-01  (-0.2266752E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9043826 magnetization 

  free energy =  -0.181092397291E+04  energy without entropy=  -0.181092397291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2905: real time      0.2928
  RMM-DIIS:  cpu time      1.4654: real time      1.4783
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9898: real time      2.0068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1348199E-02  (-0.1447527E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9053662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825

  free energy =  -0.181092532111E+04  energy without entropy=  -0.181092532111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0185: real time      0.0187
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.7348: real time      1.7497
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2491: real time      2.2681

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3772886E-03  (-0.3770082E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9058941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614  0.6614

  free energy =  -0.181092569840E+04  energy without entropy=  -0.181092569840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.1671: real time      1.1778
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6063: real time      1.6206

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1845559E-04  (-0.3651063E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9058941 magnetization 

  free energy =  -0.181092571686E+04  energy without entropy=  -0.181092571686E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1124: real time      0.1138
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      0.7979: real time      0.8036
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.92571686 eV

  energy  without entropy=    -1810.92571686  energy(sigma->0) =    -1810.92571686
 
 d Force = 0.1567232E-01[-0.437E-01, 0.751E-01]  d Energy = 0.1592885E-01-0.257E-03
 d Force = 0.6704978E+00[ 0.406E+00, 0.935E+00]  d Ewald  = 0.6706532E+00-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.1009


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.861981    1.069587
  FORCE total and by dimension   18.525788    2.479614
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.925717  see above
  kinetic energy EKIN   =        12.663109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.262608 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2557: real time      0.2868
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135942.69 KBytes
  max/ min on nodes  :       7025.97       4307.62

    ORTHCH:  cpu time      0.2854: real time      0.2876
     LOOP+:  cpu time     11.7991: real time     11.9372


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7385: real time      3.7690
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9042: real time      3.9361

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2334898E-02  (-0.2359063E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9054001 magnetization 

  free energy =  -0.181092336350E+04  energy without entropy=  -0.181092336350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2908: real time      0.2930
  RMM-DIIS:  cpu time      1.4737: real time      1.4860
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0736: real time      0.0740
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9984: real time      2.0147

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1674713E-02  (-0.1827109E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9058785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.181092503822E+04  energy without entropy=  -0.181092503822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.7335: real time      1.7489
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2498: real time      2.2692

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4670061E-03  (-0.4748515E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9060929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948  0.6948

  free energy =  -0.181092550522E+04  energy without entropy=  -0.181092550522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0875
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      1.2258: real time      1.2369
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6867: real time      1.7015

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1655600E-04  (-0.4576926E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9060929 magnetization 

  free energy =  -0.181092552178E+04  energy without entropy=  -0.181092552178E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8295: real time      0.8356
    FORCOR:  cpu time      0.1236: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.92552178 eV

  energy  without entropy=    -1810.92552178  energy(sigma->0) =    -1810.92552178
 
 d Force =-0.5071891E-03[-0.606E-01, 0.596E-01]  d Energy =-0.1950780E-03-0.312E-03
 d Force = 0.6285654E+00[ 0.362E+00, 0.895E+00]  d Ewald  = 0.6287184E+00-0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: 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     2.915875    1.072207
  FORCE total and by dimension   18.571177    2.466395
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.925522  see above
  kinetic energy EKIN   =        12.662578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.262944 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2565: real time      0.2936
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135941.29 KBytes
  max/ min on nodes  :       7028.00       4308.12

    ORTHCH:  cpu time      0.2881: real time      0.2904
     LOOP+:  cpu time     11.6555: real time     11.7910


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7074: real time      3.7384
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8713: real time      3.9037

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1969428E-01  (-0.2959677E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9059781 magnetization 

  free energy =  -0.181090581094E+04  energy without entropy=  -0.181090581094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2917: real time      0.2939
  RMM-DIIS:  cpu time      1.4730: real time      1.4858
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9992: real time      2.0161

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1605741E-02  (-0.1753754E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9064460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  0.6634

  free energy =  -0.181090741668E+04  energy without entropy=  -0.181090741668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2854: real time      0.2877
  RMM-DIIS:  cpu time      1.7605: real time      1.7762
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2790: real time      2.2987

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4519051E-03  (-0.4534706E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9066688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  0.7591  0.7591

  free energy =  -0.181090786859E+04  energy without entropy=  -0.181090786859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0676
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.2716: real time      1.2828
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7109: real time      1.7270

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.1906916E-04  (-0.4867989E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9066688 magnetization 

  free energy =  -0.181090788766E+04  energy without entropy=  -0.181090788766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.9350: real time      0.9413
    FORCOR:  cpu time      0.1261: real time      0.1273
    FORHAR:  cpu time      0.0792: real time      0.0796
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.90788766 eV

  energy  without entropy=    -1810.90788766  energy(sigma->0) =    -1810.90788766
 
 d Force =-0.1794348E-01[-0.784E-01, 0.425E-01]  d Energy =-0.1763412E-01-0.309E-03
 d Force = 0.5723810E+00[ 0.305E+00, 0.840E+00]  d Ewald  = 0.5725257E+00-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1009: real time      0.1014


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.955026    1.076506
  FORCE total and by dimension   18.645624    2.484866
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.907888  see above
  kinetic energy EKIN   =        12.644690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263198 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      1.9169: real time      1.9968
    FEWALD:  cpu time      0.1049: real time      0.7206

 real space projection operators:
  total allocation   :     135949.10 KBytes
  max/ min on nodes  :       7029.86       4307.43

    ORTHCH:  cpu time      0.3057: real time      0.3088
     LOOP+:  cpu time     13.5835: real time     14.3819


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0677
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6849: real time      3.7148
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8480: real time      3.8793

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3682359E-01  (-0.2479970E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9068581 magnetization 

  free energy =  -0.181087104499E+04  energy without entropy=  -0.181087104499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2912: real time      0.2934
  RMM-DIIS:  cpu time      1.5194: real time      1.5373
    ORTHCH:  cpu time      0.0705: real time      0.0717
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0448: real time      2.0673

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1466427E-02  (-0.1620045E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9071327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531

  free energy =  -0.181087251142E+04  energy without entropy=  -0.181087251142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2821: real time      0.2845
  RMM-DIIS:  cpu time      1.7300: real time      1.7454
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2451: real time      2.2645

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4230373E-03  (-0.4279066E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9072706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  0.7376  0.7376

  free energy =  -0.181087293446E+04  energy without entropy=  -0.181087293446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2811: real time      0.2834
  RMM-DIIS:  cpu time      1.2164: real time      1.2273
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6534: real time      1.6678

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1178870E-04  (-0.4415012E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9072706 magnetization 

  free energy =  -0.181087294624E+04  energy without entropy=  -0.181087294624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8021: real time      0.8080
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.87294624 eV

  energy  without entropy=    -1810.87294624  energy(sigma->0) =    -1810.87294624
 
 d Force =-0.3518785E-01[-0.956E-01, 0.252E-01]  d Energy =-0.3494141E-01-0.246E-03
 d Force = 0.5070918E+00[ 0.240E+00, 0.774E+00]  d Ewald  = 0.5072278E+00-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.976742    1.082562
  FORCE total and by dimension   18.750521    2.637886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.872946  see above
  kinetic energy EKIN   =        12.609641
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263306 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2599: real time      0.2964
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135952.44 KBytes
  max/ min on nodes  :       7028.77       4307.16

    ORTHCH:  cpu time      0.2881: real time      0.2904
     LOOP+:  cpu time     11.5810: real time     11.7382


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.9713: real time      4.0046
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1338: real time      4.1685

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5264718E-01  (-0.2644709E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9077740 magnetization 

  free energy =  -0.181082028728E+04  energy without entropy=  -0.181082028728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2921: real time      0.2943
  RMM-DIIS:  cpu time      1.4624: real time      1.4755
    ORTHCH:  cpu time      0.0701: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9882: real time      2.0054

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1524480E-02  (-0.1645809E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9080997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6379
  0.6379

  free energy =  -0.181082181176E+04  energy without entropy=  -0.181082181176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2839: real time      0.2861
  RMM-DIIS:  cpu time      1.7207: real time      1.7359
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2386: real time      2.2577

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4089221E-03  (-0.4111708E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9082911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7499
  0.7499  0.7499

  free energy =  -0.181082222068E+04  energy without entropy=  -0.181082222068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2942: real time      0.2965
  RMM-DIIS:  cpu time      1.2038: real time      1.2148
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6552: real time      1.6698

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1804826E-04  (-0.4409218E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9082911 magnetization 

  free energy =  -0.181082223873E+04  energy without entropy=  -0.181082223873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0752
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.8280: real time      0.8340
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.82223873 eV

  energy  without entropy=    -1810.82223873  energy(sigma->0) =    -1810.82223873
 
 d Force =-0.5094534E-01[-0.111E+00, 0.916E-02]  d Energy =-0.5070751E-01-0.238E-03
 d Force = 0.4381459E+00[ 0.173E+00, 0.703E+00]  d Ewald  = 0.4382601E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0956: 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     2.979274    1.090069
  FORCE total and by dimension   18.880541    2.764694
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.822239  see above
  kinetic energy EKIN   =        12.558914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263325 eV

  maximum distance moved by ions :      0.93E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   325.999
 mean temperature <T/S>/<1/S>  :   325.999

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2668: real time      0.2900
    FEWALD:  cpu time      0.0109: real time      0.0110

 real space projection operators:
  total allocation   :     135946.87 KBytes
  max/ min on nodes  :       7028.20       4307.17

    ORTHCH:  cpu time      0.3006: real time      0.3029
     LOOP+:  cpu time     11.8694: real time     11.9972


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0845
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      5.6068: real time      5.6458
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.7875: real time      5.8279

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6570168E-01  (-0.2004607E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9099560 magnetization 

  free energy =  -0.181075651901E+04  energy without entropy=  -0.181075651901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0187: real time      0.0187
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.4769: real time      1.4900
    ORTHCH:  cpu time      0.0695: real time      0.0699
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0009: real time      2.0180

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1497185E-02  (-0.1611971E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9095701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592

  free energy =  -0.181075801619E+04  energy without entropy=  -0.181075801619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2833: real time      0.2858
  RMM-DIIS:  cpu time      1.8730: real time      1.8915
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3905: real time      2.4131

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4275915E-03  (-0.4308845E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9094111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  0.6918  0.6918

  free energy =  -0.181075844378E+04  energy without entropy=  -0.181075844378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0936
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.2380: real time      1.2520
    ORTHCH:  cpu time      0.0699: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6786: real time      1.7213

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.1932582E-04  (-0.4180907E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9094111 magnetization 

  free energy =  -0.181075846311E+04  energy without entropy=  -0.181075846311E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8031: real time      0.8092
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0605: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.75846311 eV

  energy  without entropy=    -1810.75846311  energy(sigma->0) =    -1810.75846311
 
 d Force =-0.6401328E-01[-0.123E+00,-0.456E-02]  d Energy =-0.6377562E-01-0.238E-03
 d Force = 0.3707538E+00[ 0.109E+00, 0.633E+00]  d Ewald  = 0.3708489E+00-0.951E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: 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     2.961455    1.098809
  FORCE total and by dimension   19.031930    2.864687
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.758463  see above
  kinetic energy EKIN   =        12.495189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263274 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.2583: real time      0.2691
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135937.48 KBytes
  max/ min on nodes  :       7024.20       4307.54

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     13.6454: real time     13.7949


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      3.6784: real time      3.7099
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.8412: real time      3.8742

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7487008E-01  (-0.2874937E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9109441 magnetization 

  free energy =  -0.181068357370E+04  energy without entropy=  -0.181068357370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2937: real time      0.2965
  RMM-DIIS:  cpu time      1.4605: real time      1.4733
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9904: real time      2.0078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570954E-02  (-0.1647514E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9107781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.181068514465E+04  energy without entropy=  -0.181068514465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0913
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2858: real time      0.2881
  RMM-DIIS:  cpu time      1.7579: real time      1.7729
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3018: real time      2.3209

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4024166E-03  (-0.4040152E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9107556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435  0.6435

  free energy =  -0.181068554707E+04  energy without entropy=  -0.181068554707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.2115: real time      1.2222
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6546: real time      1.6690

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2645763E-04  (-0.4281601E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9107556 magnetization 

  free energy =  -0.181068557353E+04  energy without entropy=  -0.181068557353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0470: real time      0.0471
    FORNL :  cpu time      0.8414: real time      0.8472
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.68557353 eV

  energy  without entropy=    -1810.68557353  energy(sigma->0) =    -1810.68557353
 
 d Force =-0.7307824E-01[-0.131E+00,-0.147E-01]  d Energy =-0.7288958E-01-0.189E-03
 d Force = 0.3094205E+00[ 0.521E-01, 0.567E+00]  d Ewald  = 0.3094842E+00-0.636E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.959729    1.108044
  FORCE total and by dimension   19.191885    2.933846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.685574  see above
  kinetic energy EKIN   =        12.422447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263127 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2535: real time      0.2908
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135930.48 KBytes
  max/ min on nodes  :       7023.47       4305.60

    ORTHCH:  cpu time      0.2836: real time      0.2858
     LOOP+:  cpu time     11.6050: real time     11.7416


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0665
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7984: real time      3.8288
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9605: real time      3.9924

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7920270E-01  (-0.2482843E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9123372 magnetization 

  free energy =  -0.181060634437E+04  energy without entropy=  -0.181060634437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2948: real time      0.2973
  RMM-DIIS:  cpu time      1.5423: real time      1.5551
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0724: real time      2.0894

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.1735884E-02  (-0.1821963E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9119657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6170

  free energy =  -0.181060808025E+04  energy without entropy=  -0.181060808025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0686
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2882: real time      0.2906
  RMM-DIIS:  cpu time      1.7369: real time      1.7520
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2594: real time      2.2795

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4752729E-03  (-0.4801358E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9118170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308  0.6308

  free energy =  -0.181060855552E+04  energy without entropy=  -0.181060855552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2872: real time      0.2894
  RMM-DIIS:  cpu time      1.1963: real time      1.2068
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6396: real time      1.6536

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2716238E-04  (-0.4494399E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9118170 magnetization 

  free energy =  -0.181060858269E+04  energy without entropy=  -0.181060858269E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0739
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.7989: real time      0.8048
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.60858269 eV

  energy  without entropy=    -1810.60858269  energy(sigma->0) =    -1810.60858269
 
 d Force =-0.7724319E-01[-0.134E+00,-0.200E-01]  d Energy =-0.7699084E-01-0.252E-03
 d Force = 0.2573032E+00[ 0.498E-02, 0.510E+00]  d Ewald  = 0.2573550E+00-0.518E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.978800    1.117248
  FORCE total and by dimension   19.351300    2.962072
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.608583  see above
  kinetic energy EKIN   =        12.345561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263022 eV

  maximum distance moved by ions :      0.77E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.2615: real time      0.2716
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135940.27 KBytes
  max/ min on nodes  :       7022.85       4305.00

    ORTHCH:  cpu time      0.2877: real time      0.2899
     LOOP+:  cpu time     11.7185: real time     11.8279


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6679: real time      3.7000
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8316: real time      3.8652

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7810180E-01  (-0.3723264E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9128933 magnetization 

  free energy =  -0.181053045372E+04  energy without entropy=  -0.181053045372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.3146: real time      0.3194
  RMM-DIIS:  cpu time      1.4989: real time      1.5117
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0470: real time      2.0664

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1762819E-02  (-0.1877613E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9129572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.6290

  free energy =  -0.181053221654E+04  energy without entropy=  -0.181053221654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2893: real time      0.2918
  RMM-DIIS:  cpu time      1.7302: real time      1.7458
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2517: real time      2.2715

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4654859E-03  (-0.4652615E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9130855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7148
  0.7148  0.7148

  free energy =  -0.181053268202E+04  energy without entropy=  -0.181053268202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2875: real time      0.2898
  RMM-DIIS:  cpu time      1.2500: real time      1.2613
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6940: real time      1.7089

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.2254912E-04  (-0.5001393E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9130855 magnetization 

  free energy =  -0.181053270457E+04  energy without entropy=  -0.181053270457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7970: real time      0.8035
    FORCOR:  cpu time      0.1248: real time      0.1254
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.53270457 eV

  energy  without entropy=    -1810.53270457  energy(sigma->0) =    -1810.53270457
 
 d Force =-0.7609275E-01[-0.132E+00,-0.201E-01]  d Energy =-0.7587811E-01-0.215E-03
 d Force = 0.2158020E+00[-0.314E-01, 0.463E+00]  d Ewald  = 0.2158370E+00-0.350E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.961591    1.125673
  FORCE total and by dimension   19.497232    2.951478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.532705  see above
  kinetic energy EKIN   =        12.269818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.262887 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2540: real time      0.2934
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135942.63 KBytes
  max/ min on nodes  :       7021.98       4304.30

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time     11.6025: real time     11.7467


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.8372: real time      3.8690
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0009: real time      4.0341

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7150248E-01  (-0.2619878E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9146765 magnetization 

  free energy =  -0.181046117954E+04  energy without entropy=  -0.181046117954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2848: real time      0.2871
  RMM-DIIS:  cpu time      1.4618: real time      1.4752
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9807: real time      1.9983

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1532981E-02  (-0.1652054E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9142910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006

  free energy =  -0.181046271252E+04  energy without entropy=  -0.181046271252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.7282: real time      1.7438
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2409: real time      2.2608

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4072332E-03  (-0.4112625E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9140956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  0.7485  0.7485

  free energy =  -0.181046311975E+04  energy without entropy=  -0.181046311975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2811: real time      0.2835
  RMM-DIIS:  cpu time      1.2449: real time      1.2560
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6829: real time      1.6976

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1672198E-04  (-0.4559056E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9140956 magnetization 

  free energy =  -0.181046313648E+04  energy without entropy=  -0.181046313648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0750
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8076: real time      0.8145
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.46313648 eV

  energy  without entropy=    -1810.46313648  energy(sigma->0) =    -1810.46313648
 
 d Force =-0.6978411E-01[-0.125E+00,-0.149E-01]  d Energy =-0.6956810E-01-0.216E-03
 d Force = 0.1842931E+00[-0.583E-01, 0.427E+00]  d Ewald  = 0.1843229E+00-0.298E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0931: 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     3.195493    1.132525
  FORCE total and by dimension   19.615913    2.907113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.463136  see above
  kinetic energy EKIN   =        12.200338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.262798 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2632: real time      0.2734
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135935.66 KBytes
  max/ min on nodes  :       7021.71       4304.36

    ORTHCH:  cpu time      0.2956: real time      0.2979
     LOOP+:  cpu time     11.7303: real time     11.8466


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0996
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time      3.7147: real time      3.7479
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9116: real time      3.9464

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6054594E-01  (-0.2027975E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9154795 magnetization 

  free energy =  -0.181040257382E+04  energy without entropy=  -0.181040257382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.4730: real time      1.4855
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9974: real time      2.0139

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1448806E-02  (-0.1555352E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9153354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237

  free energy =  -0.181040402262E+04  energy without entropy=  -0.181040402262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2871: real time      0.2894
  RMM-DIIS:  cpu time      1.7818: real time      1.7979
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3025: real time      2.3225

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4095580E-03  (-0.4125741E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9153400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7111
  0.7111  0.7111

  free energy =  -0.181040443218E+04  energy without entropy=  -0.181040443218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2904: real time      0.2928
  RMM-DIIS:  cpu time      1.1768: real time      1.1880
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6245: real time      1.6394

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.1608917E-04  (-0.3996112E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9153400 magnetization 

  free energy =  -0.181040444827E+04  energy without entropy=  -0.181040444827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8422: real time      0.8507
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0727: real time      0.0730
    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  =     -1810.40444827 eV

  energy  without entropy=    -1810.40444827  energy(sigma->0) =    -1810.40444827
 
 d Force =-0.5888040E-01[-0.113E+00,-0.508E-02]  d Energy =-0.5868821E-01-0.192E-03
 d Force = 0.1604933E+00[-0.784E-01, 0.399E+00]  d Ewald  = 0.1605270E+00-0.337E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     3.366119    1.137259
  FORCE total and by dimension   19.697910    3.077785
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.404448  see above
  kinetic energy EKIN   =        12.141691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.262757 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2585: real time      0.2700
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135939.68 KBytes
  max/ min on nodes  :       7020.71       4304.03

    ORTHCH:  cpu time      0.2860: real time      0.2886
     LOOP+:  cpu time     11.7030: real time     11.8201


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time      3.6574: real time      3.6883
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0736: real time      0.0742
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.8217: real time      3.8542

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4628439E-01  (-0.2502070E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9165987 magnetization 

  free energy =  -0.181035814779E+04  energy without entropy=  -0.181035814779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2895: real time      0.2917
  RMM-DIIS:  cpu time      1.4648: real time      1.4795
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9885: real time      2.0072

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1547091E-02  (-0.1640947E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9162570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.181035969488E+04  energy without entropy=  -0.181035969488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.8275: real time      1.8431
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3407: real time      2.3602

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4317515E-03  (-0.4326868E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9160690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  0.7161  0.7161

  free energy =  -0.181036012663E+04  energy without entropy=  -0.181036012663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0910
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2820: real time      0.2842
  RMM-DIIS:  cpu time      1.1987: real time      1.2105
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6613: real time      1.6766

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2109114E-04  (-0.4281651E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9160690 magnetization 

  free energy =  -0.181036014772E+04  energy without entropy=  -0.181036014772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8016: real time      0.8077
    FORCOR:  cpu time      0.1232: real time      0.1237
    FORHAR:  cpu time      0.0608: real time      0.0611
    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  =     -1810.36014772 eV

  energy  without entropy=    -1810.36014772  energy(sigma->0) =    -1810.36014772
 
 d Force =-0.4451003E-01[-0.978E-01, 0.877E-02]  d Energy =-0.4430055E-01-0.209E-03
 d Force = 0.1403492E+00[-0.963E-01, 0.377E+00]  d Ewald  = 0.1403895E+00-0.403E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0942: 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     3.450500    1.139289
  FORCE total and by dimension   19.733073    3.177364
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.360148  see above
  kinetic energy EKIN   =        12.097317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.262831 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3008: real time      0.3356
    FEWALD:  cpu time      0.0111: real time      0.0112

 real space projection operators:
  total allocation   :     135939.30 KBytes
  max/ min on nodes  :       7020.58       4303.92

    ORTHCH:  cpu time      0.2874: real time      0.2896
     LOOP+:  cpu time     11.6448: real time     11.7808


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6452: real time      3.6761
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8094: real time      3.8420

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2990041E-01  (-0.2642946E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9168862 magnetization 

  free energy =  -0.181033022622E+04  energy without entropy=  -0.181033022622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2915: real time      0.2939
  RMM-DIIS:  cpu time      1.4794: real time      1.4920
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0058: real time      2.0224

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1423150E-02  (-0.1516372E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9167718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  0.7342

  free energy =  -0.181033164937E+04  energy without entropy=  -0.181033164937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.7787: real time      1.7939
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2942: real time      2.3134

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3792679E-03  (-0.3747840E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9166718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031  0.7031

  free energy =  -0.181033202864E+04  energy without entropy=  -0.181033202864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2825: real time      0.2850
  RMM-DIIS:  cpu time      1.1921: real time      1.2028
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6475

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2526840E-04  (-0.4034749E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9166718 magnetization 

  free energy =  -0.181033205391E+04  energy without entropy=  -0.181033205391E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0749: real time      0.0754
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7978: real time      0.8039
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.33205391 eV

  energy  without entropy=    -1810.33205391  energy(sigma->0) =    -1810.33205391
 
 d Force =-0.2828095E-01[-0.813E-01, 0.247E-01]  d Energy =-0.2809381E-01-0.187E-03
 d Force = 0.1187220E+00[-0.117E+00, 0.355E+00]  d Ewald  = 0.1187666E+00-0.446E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0908: 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     3.446842    1.138658
  FORCE total and by dimension   19.722129    3.189862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.332054  see above
  kinetic energy EKIN   =        12.069069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.262985 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2564: real time      0.2725
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135938.52 KBytes
  max/ min on nodes  :       7018.16       4305.83

    ORTHCH:  cpu time      0.2854: real time      0.2876
     LOOP+:  cpu time     11.5194: real time     11.6346


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time      3.7845: real time      3.8179
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9494: real time      3.9843

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1332914E-01  (-0.1914572E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9172353 magnetization 

  free energy =  -0.181031869950E+04  energy without entropy=  -0.181031869950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2893: real time      0.2915
  RMM-DIIS:  cpu time      1.5035: real time      1.5203
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0261: real time      2.0468

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1303903E-02  (-0.1367120E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9171850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.181032000340E+04  energy without entropy=  -0.181032000340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2894: real time      0.2917
  RMM-DIIS:  cpu time      1.7383: real time      1.7536
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0727: real time      0.0745
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2592: real time      2.2800

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3582667E-03  (-0.3622304E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9170915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5374
  0.5374  0.5374

  free energy =  -0.181032036167E+04  energy without entropy=  -0.181032036167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2879: real time      0.2904
  RMM-DIIS:  cpu time      1.1261: real time      1.1367
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5711: real time      1.5856

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.2293759E-04  (-0.3381639E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9170915 magnetization 

  free energy =  -0.181032038461E+04  energy without entropy=  -0.181032038461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8037: real time      0.8096
    FORCOR:  cpu time      0.1235: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.32038461 eV

  energy  without entropy=    -1810.32038461  energy(sigma->0) =    -1810.32038461
 
 d Force =-0.1178870E-01[-0.651E-01, 0.415E-01]  d Energy =-0.1166930E-01-0.119E-03
 d Force = 0.9016651E-01[-0.147E+00, 0.327E+00]  d Ewald  = 0.9021706E-01-0.506E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.351661    1.135327
  FORCE total and by dimension   19.664444    3.112131
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.320385  see above
  kinetic energy EKIN   =        12.057208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263177 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2576: real time      0.2925
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135924.22 KBytes
  max/ min on nodes  :       7016.06       4305.39

    ORTHCH:  cpu time      0.2877: real time      0.2900
     LOOP+:  cpu time     11.5943: real time     11.7343


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0686
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7945: real time      3.8273
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9598: real time      3.9941

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1433884E-02  (-0.2972276E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9171426 magnetization 

  free energy =  -0.181032179555E+04  energy without entropy=  -0.181032179555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2896: real time      0.2920
  RMM-DIIS:  cpu time      1.4601: real time      1.4729
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9840: real time      2.0009

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1520043E-02  (-0.1615676E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9172755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6280
  0.6280

  free energy =  -0.181032331559E+04  energy without entropy=  -0.181032331559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2797: real time      0.2822
  RMM-DIIS:  cpu time      1.7371: real time      1.7522
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0734: real time      0.0739
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2485: real time      2.2679

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4050354E-03  (-0.4051659E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9173329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824  0.6824

  free energy =  -0.181032372063E+04  energy without entropy=  -0.181032372063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0180: real time      0.0189
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.2119: real time      1.2226
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6481: real time      1.6635

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1827659E-04  (-0.4153506E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9173329 magnetization 

  free energy =  -0.181032373891E+04  energy without entropy=  -0.181032373891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7960: real time      0.8019
    FORCOR:  cpu time      0.1415: real time      0.1421
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.32373891 eV

  energy  without entropy=    -1810.32373891  energy(sigma->0) =    -1810.32373891
 
 d Force = 0.3215477E-02[-0.507E-01, 0.571E-01]  d Energy = 0.3354301E-02-0.139E-03
 d Force = 0.4967938E-01[-0.190E+00, 0.289E+00]  d Ewald  = 0.4972920E-01-0.498E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1194: real time      0.1201


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.171262    1.129783
  FORCE total and by dimension   19.568408    2.950991
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.323739  see above
  kinetic energy EKIN   =        12.060264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263475 eV

  maximum distance moved by ions :      0.97E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   316.073
 mean temperature <T/S>/<1/S>  :   316.073

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3018: real time      0.3416
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135926.06 KBytes
  max/ min on nodes  :       7014.25       4305.36

    ORTHCH:  cpu time      0.2835: real time      0.2859
     LOOP+:  cpu time     11.7067: real time     11.8470


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0681
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7390: real time      3.7703
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9040: real time      3.9368

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1392422E-01  (-0.2085044E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9167201 magnetization 

  free energy =  -0.181033764484E+04  energy without entropy=  -0.181033764484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0194
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.4796: real time      1.4927
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0046: real time      2.0219

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1436345E-02  (-0.1575727E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9171630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418

  free energy =  -0.181033908119E+04  energy without entropy=  -0.181033908119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2879: real time      0.2902
  RMM-DIIS:  cpu time      1.7425: real time      1.7582
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2646: real time      2.2845

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4087284E-03  (-0.4141351E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9174066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  0.7628  0.7628

  free energy =  -0.181033948992E+04  energy without entropy=  -0.181033948992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2876: real time      0.2899
  RMM-DIIS:  cpu time      1.2365: real time      1.2480
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6802: real time      1.6953

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.1182534E-04  (-0.4236423E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9174066 magnetization 

  free energy =  -0.181033950174E+04  energy without entropy=  -0.181033950174E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.7993: real time      0.8055
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.33950174 eV

  energy  without entropy=    -1810.33950174  energy(sigma->0) =    -1810.33950174
 
 d Force = 0.1558484E-01[-0.391E-01, 0.702E-01]  d Energy = 0.1576284E-01-0.178E-03
 d Force =-0.6267793E-02[-0.249E+00, 0.237E+00]  d Ewald  =-0.6228002E-02-0.398E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.993951    1.122956
  FORCE total and by dimension   19.450163    2.716533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.339502  see above
  kinetic energy EKIN   =        12.075630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.263872 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2616: real time      0.3011
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135929.41 KBytes
  max/ min on nodes  :       7012.45       4307.47

    ORTHCH:  cpu time      0.2865: real time      0.2887
     LOOP+:  cpu time     11.6428: real time     11.7824


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1042: real time      0.1053
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time      3.6437: real time      3.6751
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8475: real time      3.8806

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2241690E-01  (-0.2366000E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9172321 magnetization 

  free energy =  -0.181036190682E+04  energy without entropy=  -0.181036190682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0923
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2919: real time      0.2943
  RMM-DIIS:  cpu time      1.4677: real time      1.4813
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0182: real time      2.0360

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1552817E-02  (-0.1678883E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9173358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.181036345963E+04  energy without entropy=  -0.181036345963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2868: real time      0.2893
  RMM-DIIS:  cpu time      1.7444: real time      1.7600
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0753: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2661: real time      2.2860

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4310258E-03  (-0.4330065E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9173362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7250
  0.7250  0.7250

  free energy =  -0.181036389066E+04  energy without entropy=  -0.181036389066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0672
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2835: real time      0.2860
  RMM-DIIS:  cpu time      1.2317: real time      1.2421
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6726: real time      1.6876

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1751417E-04  (-0.4466426E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9173362 magnetization 

  free energy =  -0.181036390817E+04  energy without entropy=  -0.181036390817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7994: real time      0.8054
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.36390817 eV

  energy  without entropy=    -1810.36390817  energy(sigma->0) =    -1810.36390817
 
 d Force = 0.2426695E-01[-0.316E-01, 0.801E-01]  d Energy = 0.2440643E-01-0.139E-03
 d Force =-0.7939984E-01[-0.326E+00, 0.168E+00]  d Ewald  =-0.7937581E-01-0.240E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.811469    1.115275
  FORCE total and by dimension   19.317123    2.421797
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.363908  see above
  kinetic energy EKIN   =        12.099643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.264265 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2574: real time      0.2961
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135932.11 KBytes
  max/ min on nodes  :       7010.43       4309.16

    ORTHCH:  cpu time      0.2842: real time      0.2864
     LOOP+:  cpu time     11.6069: real time     11.7463


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7321: real time      3.7632
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8958: real time      3.9283

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2714475E-01  (-0.2308027E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9169921 magnetization 

  free energy =  -0.181039103541E+04  energy without entropy=  -0.181039103541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2924: real time      0.2948
  RMM-DIIS:  cpu time      1.4807: real time      1.4934
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0066: real time      2.0234

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1381625E-02  (-0.1496085E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9171900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.6647

  free energy =  -0.181039241703E+04  energy without entropy=  -0.181039241703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      1.8033: real time      1.8186
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0742: real time      0.0752
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3219: real time      2.3416

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3900392E-03  (-0.3927371E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9172098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363  0.7363

  free energy =  -0.181039280707E+04  energy without entropy=  -0.181039280707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2841: real time      0.2864
  RMM-DIIS:  cpu time      1.2063: real time      1.2171
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6468: real time      1.6613

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1676545E-04  (-0.4016119E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9172098 magnetization 

  free energy =  -0.181039282384E+04  energy without entropy=  -0.181039282384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8406: real time      0.8472
    FORCOR:  cpu time      0.1521: real time      0.1778
    FORHAR:  cpu time      0.0667: real time      0.0723
    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  =     -1810.39282384 eV

  energy  without entropy=    -1810.39282384  energy(sigma->0) =    -1810.39282384
 
 d Force = 0.2874438E-01[-0.281E-01, 0.856E-01]  d Energy = 0.2891567E-01-0.171E-03
 d Force =-0.1694312E+00[-0.420E+00, 0.816E-01]  d Ewald  =-0.1694286E+00-0.263E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.609903    1.107594
  FORCE total and by dimension   19.184092    2.124829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.392824  see above
  kinetic energy EKIN   =        12.128132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.264692 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2621: real time      0.2709
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135923.24 KBytes
  max/ min on nodes  :       7008.78       4310.47

    ORTHCH:  cpu time      0.2870: real time      0.2891
     LOOP+:  cpu time     11.7497: real time     11.8890


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time      3.6871: real time      3.7179
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8505: real time      3.8828

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2777635E-01  (-0.2270516E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9169177 magnetization 

  free energy =  -0.181042058343E+04  energy without entropy=  -0.181042058343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2942: real time      0.2965
  RMM-DIIS:  cpu time      1.4638: real time      1.4765
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9907: real time      2.0073

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1338851E-02  (-0.1454734E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9170593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  0.7052

  free energy =  -0.181042192228E+04  energy without entropy=  -0.181042192228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2835: real time      0.2858
  RMM-DIIS:  cpu time      1.7717: real time      1.7867
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0737: real time      0.0750
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2884: real time      2.3083

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3779709E-03  (-0.3802512E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9170200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  0.7046  0.7046

  free energy =  -0.181042230025E+04  energy without entropy=  -0.181042230025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2848: real time      0.2871
  RMM-DIIS:  cpu time      1.1755: real time      1.1864
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6316

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.1723533E-04  (-0.3805817E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9170200 magnetization 

  free energy =  -0.181042231748E+04  energy without entropy=  -0.181042231748E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7968: real time      0.8025
    FORCOR:  cpu time      0.1236: real time      0.1242
    FORHAR:  cpu time      0.0598: real time      0.0600
    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  =     -1810.42231748 eV

  energy  without entropy=    -1810.42231748  energy(sigma->0) =    -1810.42231748
 
 d Force = 0.2934028E-01[-0.284E-01, 0.870E-01]  d Energy = 0.2949365E-01-0.153E-03
 d Force =-0.2737705E+00[-0.528E+00,-0.193E-01]  d Ewald  =-0.2737964E+00 0.259E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: 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     2.538183    1.100691
  FORCE total and by dimension   19.064522    2.122034
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.422317  see above
  kinetic energy EKIN   =        12.157240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.265077 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2544: real time      0.2896
    FEWALD:  cpu time      0.0104: real time      0.0105

 real space projection operators:
  total allocation   :     135929.34 KBytes
  max/ min on nodes  :       7006.40       4312.27

    ORTHCH:  cpu time      0.2840: real time      0.2861
     LOOP+:  cpu time     11.5230: real time     11.6558


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0662
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.8172: real time      3.8476
       DOS:  cpu time      0.0223: real time      0.0224
    CHARGE:  cpu time      0.0850: real time      0.0854
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0110: real time      4.0430

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2500111E-01  (-0.2241430E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9166635 magnetization 

  free energy =  -0.181044730136E+04  energy without entropy=  -0.181044730136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2936: real time      0.2958
  RMM-DIIS:  cpu time      1.4726: real time      1.4852
    ORTHCH:  cpu time      0.0720: real time      0.0724
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0034: real time      2.0198

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1361336E-02  (-0.1432377E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9169114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.181044866270E+04  energy without entropy=  -0.181044866270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2879: real time      0.2902
  RMM-DIIS:  cpu time      1.7401: real time      1.7550
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2612: real time      2.2802

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3675670E-03  (-0.3699060E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9169575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6183
  0.6183  0.6183

  free energy =  -0.181044903026E+04  energy without entropy=  -0.181044903026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2878: real time      0.2899
  RMM-DIIS:  cpu time      1.1755: real time      1.1870
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6203: real time      1.6353

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.2130664E-04  (-0.3619039E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9169575 magnetization 

  free energy =  -0.181044905157E+04  energy without entropy=  -0.181044905157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8018: real time      0.8079
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0606: real time      0.0608
    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  =     -1810.44905157 eV

  energy  without entropy=    -1810.44905157  energy(sigma->0) =    -1810.44905157
 
 d Force = 0.2657088E-01[-0.318E-01, 0.849E-01]  d Energy = 0.2673409E-01-0.163E-03
 d Force =-0.3881183E+00[-0.645E+00,-0.131E+00]  d Ewald  =-0.3881755E+00 0.572E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: 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     2.537335    1.094799
  FORCE total and by dimension   18.962476    2.260430
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.449052  see above
  kinetic energy EKIN   =        12.183621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.265431 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2596: real time      0.2987
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135919.40 KBytes
  max/ min on nodes  :       7007.22       4311.30

    ORTHCH:  cpu time      0.2853: real time      0.2876
     LOOP+:  cpu time     11.6829: real time     11.8191


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.9107: real time      3.9421
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0740: real time      4.1068

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1959964E-01  (-0.1987482E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9165144 magnetization 

  free energy =  -0.181046862991E+04  energy without entropy=  -0.181046862991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0712
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2896: real time      0.2921
  RMM-DIIS:  cpu time      1.4681: real time      1.4824
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9922: real time      2.0143

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1384420E-02  (-0.1474269E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9168299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.181047001433E+04  energy without entropy=  -0.181047001433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0675
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2877: real time      0.2902
  RMM-DIIS:  cpu time      1.7239: real time      1.7409
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2462: real time      2.2677

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3814913E-03  (-0.3879395E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9169028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347  0.6347

  free energy =  -0.181047039582E+04  energy without entropy=  -0.181047039582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2863: real time      0.2888
  RMM-DIIS:  cpu time      1.1814: real time      1.1933
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6401

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.1599116E-04  (-0.3732821E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9169028 magnetization 

  free energy =  -0.181047041181E+04  energy without entropy=  -0.181047041181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0858: real time      0.1058
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.7939: real time      0.8283
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0629: real time      0.0633
    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  =     -1810.47041181 eV

  energy  without entropy=    -1810.47041181  energy(sigma->0) =    -1810.47041181
 
 d Force = 0.2118898E-01[-0.376E-01, 0.800E-01]  d Energy = 0.2136024E-01-0.171E-03
 d Force =-0.5067034E+00[-0.765E+00,-0.248E+00]  d Ewald  =-0.5067909E+00 0.875E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.567359    1.090262
  FORCE total and by dimension   18.883889    2.411775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.470412  see above
  kinetic energy EKIN   =        12.204669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.265743 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2541: real time      0.2896
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135923.53 KBytes
  max/ min on nodes  :       7005.80       4309.55

    ORTHCH:  cpu time      0.2851: real time      0.2873
     LOOP+:  cpu time     11.7224: real time     11.9136


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0672
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7535: real time      3.7856
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9160: real time      3.9495

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1242596E-01  (-0.2578155E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9163682 magnetization 

  free energy =  -0.181048282178E+04  energy without entropy=  -0.181048282178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0700
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.4607: real time      1.4734
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9855: real time      2.0034

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1469315E-02  (-0.1607186E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9168179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  0.6429

  free energy =  -0.181048429110E+04  energy without entropy=  -0.181048429110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1044: real time      0.1052
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2886: real time      0.2910
  RMM-DIIS:  cpu time      1.7276: real time      1.7440
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2869: real time      2.3075

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3893371E-03  (-0.3951501E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9170004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  0.7491  0.7491

  free energy =  -0.181048468043E+04  energy without entropy=  -0.181048468043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.2390: real time      1.2504
    ORTHCH:  cpu time      0.0720: real time      0.0724
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6870: real time      1.7018

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.1150228E-04  (-0.4354850E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9170004 magnetization 

  free energy =  -0.181048469193E+04  energy without entropy=  -0.181048469193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0749
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.8040: real time      0.8102
    FORCOR:  cpu time      0.1237: real time      0.1243
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.48469193 eV

  energy  without entropy=    -1810.48469193  energy(sigma->0) =    -1810.48469193
 
 d Force = 0.1410891E-01[-0.448E-01, 0.730E-01]  d Energy = 0.1428012E-01-0.171E-03
 d Force =-0.6231378E+00[-0.881E+00,-0.365E+00]  d Ewald  =-0.6232369E+00 0.991E-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     2.675596    1.087084
  FORCE total and by dimension   18.828841    2.522794
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.484692  see above
  kinetic energy EKIN   =        12.218690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266002 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2568: real time      0.3004
    FEWALD:  cpu time      0.0108: real time      0.0109

 real space projection operators:
  total allocation   :     135933.36 KBytes
  max/ min on nodes  :       7007.11       4308.89

    ORTHCH:  cpu time      0.2868: real time      0.2890
     LOOP+:  cpu time     11.6656: real time     11.8112


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0680
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.6976: real time      3.7291
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.8633: real time      3.8963

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4555670E-02  (-0.2651229E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9168874 magnetization 

  free energy =  -0.181048923610E+04  energy without entropy=  -0.181048923610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0879
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.3023: real time      0.3049
  RMM-DIIS:  cpu time      1.4636: real time      1.4775
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0219: real time      2.0399

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1389027E-02  (-0.1548823E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9170875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633

  free energy =  -0.181049062513E+04  energy without entropy=  -0.181049062513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.7847: real time      1.7999
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0743: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2992: real time      2.3187

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3718900E-03  (-0.3757417E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9171639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  0.7895  0.7895

  free energy =  -0.181049099702E+04  energy without entropy=  -0.181049099702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.3804: real time      0.3831
  RMM-DIIS:  cpu time      1.2294: real time      1.2404
    ORTHCH:  cpu time      0.0716: real time      0.0720
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7673: real time      1.7820

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.9852003E-05  (-0.4333071E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9171639 magnetization 

  free energy =  -0.181049100687E+04  energy without entropy=  -0.181049100687E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7993: real time      0.8058
    FORCOR:  cpu time      0.1237: real time      0.1242
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.49100687 eV

  energy  without entropy=    -1810.49100687  energy(sigma->0) =    -1810.49100687
 
 d Force = 0.6202624E-02[-0.527E-01, 0.651E-01]  d Energy = 0.6314937E-02-0.112E-03
 d Force =-0.7308703E+00[-0.988E+00,-0.474E+00]  d Ewald  =-0.7309873E+00 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.739930    1.085152
  FORCE total and by dimension   18.795377    2.592905
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.491007  see above
  kinetic energy EKIN   =        12.224852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266155 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2542: real time      0.2917
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135932.91 KBytes
  max/ min on nodes  :       7004.45       4308.20

    ORTHCH:  cpu time      0.2831: real time      0.2853
     LOOP+:  cpu time     11.7283: real time     11.8663


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6210: real time      3.6512
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7849: real time      3.8165

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3775160E-02  (-0.2329323E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9170420 magnetization 

  free energy =  -0.181048722186E+04  energy without entropy=  -0.181048722186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2891: real time      0.2914
  RMM-DIIS:  cpu time      1.4753: real time      1.5071
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9987: real time      2.0354

 eigenvalue-minimisations  :  1529
 total energy-change (2. order) :-0.1632509E-02  (-0.1758024E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9173460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  0.6429

  free energy =  -0.181048885437E+04  energy without entropy=  -0.181048885437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.7909: real time      1.8069
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3053: real time      2.3253

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4549433E-03  (-0.4573302E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9174587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320  0.7320

  free energy =  -0.181048930931E+04  energy without entropy=  -0.181048930931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2833: real time      0.2863
  RMM-DIIS:  cpu time      1.1980: real time      1.2085
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6384: real time      1.6533

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2229689E-04  (-0.4493189E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9174587 magnetization 

  free energy =  -0.181048933161E+04  energy without entropy=  -0.181048933161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8006: real time      0.8067
    FORCOR:  cpu time      0.1239: real time      0.1244
    FORHAR:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.48933161 eV

  energy  without entropy=    -1810.48933161  energy(sigma->0) =    -1810.48933161
 
 d Force =-0.1805156E-02[-0.605E-01, 0.569E-01]  d Energy =-0.1675263E-02-0.130E-03
 d Force =-0.8240097E+00[-0.108E+01,-0.570E+00]  d Ewald  =-0.8241303E+00 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: 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     2.759737    1.084494
  FORCE total and by dimension   18.783990    2.620280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.489332  see above
  kinetic energy EKIN   =        12.223050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266281 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2570: real time      0.2918
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135930.57 KBytes
  max/ min on nodes  :       7000.82       4307.55

    ORTHCH:  cpu time      0.2876: real time      0.2898
     LOOP+:  cpu time     11.5126: real time     11.6664


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0186: real time      0.0188
     EDDAV:  cpu time      3.6288: real time      3.6603
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.7910: real time      3.8241

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1102690E-01  (-0.3118115E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9177241 magnetization 

  free energy =  -0.181047828241E+04  energy without entropy=  -0.181047828241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1027: real time      0.1036
    SETDIJ:  cpu time      0.0267: real time      0.0268
    EDDIAG:  cpu time      0.3034: real time      0.3059
  RMM-DIIS:  cpu time      1.5367: real time      1.5495
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1174: real time      2.1347

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1720808E-02  (-0.1825715E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9178408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.181048000322E+04  energy without entropy=  -0.181048000322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.7390: real time      1.7543
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2549: real time      2.2743

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4685173E-03  (-0.4648350E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9178529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931  0.6931

  free energy =  -0.181048047174E+04  energy without entropy=  -0.181048047174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0659
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.2274: real time      1.2383
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6655: real time      1.6800

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2912168E-04  (-0.4702403E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9178529 magnetization 

  free energy =  -0.181048050086E+04  energy without entropy=  -0.181048050086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0739
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8024: real time      0.8083
    FORCOR:  cpu time      0.1241: real time      0.1248
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.48050086 eV

  energy  without entropy=    -1810.48050086  energy(sigma->0) =    -1810.48050086
 
 d Force =-0.9004027E-02[-0.671E-01, 0.491E-01]  d Energy =-0.8830751E-02-0.173E-03
 d Force =-0.8974607E+00[-0.115E+01,-0.646E+00]  d Ewald  =-0.8975803E+00 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.738366    1.084643
  FORCE total and by dimension   18.786573    2.607864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.480501  see above
  kinetic energy EKIN   =        12.214080
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266421 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.962
 mean temperature <T/S>/<1/S>  :   314.962

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2638: real time      0.3040
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135932.76 KBytes
  max/ min on nodes  :       6997.95       4307.08

    ORTHCH:  cpu time      0.2840: real time      0.2863
     LOOP+:  cpu time     11.6176: real time     11.7584


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time      3.9098: real time      3.9407
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0785
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0762: real time      4.1086

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1677335E-01  (-0.3037391E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9182937 magnetization 

  free energy =  -0.181046369838E+04  energy without entropy=  -0.181046369838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2878: real time      0.2901
  RMM-DIIS:  cpu time      1.4657: real time      1.4783
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9867: real time      2.0033

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1615742E-02  (-0.1693252E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9183807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.181046531412E+04  energy without entropy=  -0.181046531412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0711: real time      0.0768
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.7289: real time      1.7440
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2476: real time      2.2717

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4353436E-03  (-0.4300934E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9183921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309  0.6309

  free energy =  -0.181046574947E+04  energy without entropy=  -0.181046574947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2831: real time      0.2854
  RMM-DIIS:  cpu time      1.2146: real time      1.2252
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6556: real time      1.6697

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2954498E-04  (-0.4230806E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9183921 magnetization 

  free energy =  -0.181046577901E+04  energy without entropy=  -0.181046577901E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0745
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8486: real time      0.8553
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0609: real time      0.0613
    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  =     -1810.46577901 eV

  energy  without entropy=    -1810.46577901  energy(sigma->0) =    -1810.46577901
 
 d Force =-0.1495572E-01[-0.727E-01, 0.428E-01]  d Energy =-0.1472185E-01-0.234E-03
 d Force =-0.9475523E+00[-0.119E+01,-0.700E+00]  d Ewald  =-0.9476641E+00 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     2.679064    1.085322
  FORCE total and by dimension   18.798327    2.559621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.465779  see above
  kinetic energy EKIN   =        12.199180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266599 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2567: real time      0.3014
    FEWALD:  cpu time      0.0100: real time      0.0102

 real space projection operators:
  total allocation   :     135936.72 KBytes
  max/ min on nodes  :       6996.30       4306.99

    ORTHCH:  cpu time      0.2865: real time      0.2888
     LOOP+:  cpu time     11.7994: real time     11.9468


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.7454: real time      3.7779
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9101: real time      3.9441

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2128464E-01  (-0.2940056E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9186412 magnetization 

  free energy =  -0.181044446482E+04  energy without entropy=  -0.181044446482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2897: real time      0.2921
  RMM-DIIS:  cpu time      1.4635: real time      1.4758
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9864: real time      2.0029

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1593601E-02  (-0.1678704E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9188496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.181044605842E+04  energy without entropy=  -0.181044605842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0675
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2870: real time      0.2893
  RMM-DIIS:  cpu time      1.7324: real time      1.7479
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2521: real time      2.2726

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4405268E-03  (-0.4396091E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9190079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211  0.6211

  free energy =  -0.181044649895E+04  energy without entropy=  -0.181044649895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0907
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2891: real time      0.2914
  RMM-DIIS:  cpu time      1.2050: real time      1.2155
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6743: real time      1.6886

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2596649E-04  (-0.4215702E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9190079 magnetization 

  free energy =  -0.181044652492E+04  energy without entropy=  -0.181044652492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0738
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8036: real time      0.8095
    FORCOR:  cpu time      0.1499: real time      0.1507
    FORHAR:  cpu time      0.0783: real time      0.0787
    MIXING:  cpu time      0.0141: real time      0.0141
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.44652492 eV

  energy  without entropy=    -1810.44652492  energy(sigma->0) =    -1810.44652492
 
 d Force =-0.1941833E-01[-0.765E-01, 0.377E-01]  d Energy =-0.1925410E-01-0.164E-03
 d Force =-0.9718646E+00[-0.121E+01,-0.729E+00]  d Ewald  =-0.9719598E+00 0.952E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.589949    1.086553
  FORCE total and by dimension   18.819656    2.483085
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.446525  see above
  kinetic energy EKIN   =        12.179832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266693 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2870: real time      0.3316
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135934.06 KBytes
  max/ min on nodes  :       6993.93       4303.95

    ORTHCH:  cpu time      0.2861: real time      0.2882
     LOOP+:  cpu time     11.6954: real time     11.8404


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0661
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time      3.6738: real time      3.7043
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8353: real time      3.8672

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2419791E-01  (-0.3067627E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9192934 magnetization 

  free energy =  -0.181042230104E+04  energy without entropy=  -0.181042230104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0186: real time      0.0186
    EDDIAG:  cpu time      0.2921: real time      0.2945
  RMM-DIIS:  cpu time      1.4981: real time      1.5108
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0253: real time      2.0421

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.1704266E-02  (-0.1811499E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9194517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106

  free energy =  -0.181042400531E+04  energy without entropy=  -0.181042400531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0870
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2841: real time      0.2864
  RMM-DIIS:  cpu time      1.7426: real time      1.7579
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.2798: real time      2.2992

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4729632E-03  (-0.4742610E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9194983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126  0.7126

  free energy =  -0.181042447827E+04  energy without entropy=  -0.181042447827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2851: real time      0.2875
  RMM-DIIS:  cpu time      1.2831: real time      1.2943
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7252: real time      1.7400

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2505853E-04  (-0.4773005E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9194983 magnetization 

  free energy =  -0.181042450333E+04  energy without entropy=  -0.181042450333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0740
    FORLOC:  cpu time      0.0479: real time      0.0480
    FORNL :  cpu time      0.8021: real time      0.8082
    FORCOR:  cpu time      0.1258: real time      0.1265
    FORHAR:  cpu time      0.0812: real time      0.0815
    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  =     -1810.42450333 eV

  energy  without entropy=    -1810.42450333  energy(sigma->0) =    -1810.42450333
 
 d Force =-0.2223469E-01[-0.789E-01, 0.344E-01]  d Energy =-0.2202159E-01-0.213E-03
 d Force =-0.9695323E+00[-0.121E+01,-0.731E+00]  d Ewald  =-0.9696135E+00 0.812E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.604224    1.087809
  FORCE total and by dimension   18.841403    2.376854
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.424503  see above
  kinetic energy EKIN   =        12.157672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266832 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      1.0473: real time      1.0849
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135928.74 KBytes
  max/ min on nodes  :       6992.17       4304.41

    ORTHCH:  cpu time      0.2838: real time      0.2860
     LOOP+:  cpu time     12.4614: real time     12.5971


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      4.4299: real time      4.4666
       DOS:  cpu time      0.0131: real time      0.0132
    CHARGE:  cpu time      0.0870: real time      0.0875
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.6175: real time      4.6557

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2549330E-01  (-0.3630101E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9199602 magnetization 

  free energy =  -0.181039898498E+04  energy without entropy=  -0.181039898498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0371: real time      0.0376
    EDDIAG:  cpu time      0.3442: real time      0.3476
  RMM-DIIS:  cpu time      1.4662: real time      1.4793
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0623: real time      2.0809

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1675927E-02  (-0.1799073E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9201162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.181040066090E+04  energy without entropy=  -0.181040066090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2894: real time      0.2918
  RMM-DIIS:  cpu time      1.7670: real time      1.7851
    ORTHCH:  cpu time      0.0698: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2899: real time      2.3121

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4482505E-03  (-0.4444233E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9201708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7415
  0.7415  0.7415

  free energy =  -0.181040110915E+04  energy without entropy=  -0.181040110915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2883: real time      0.2906
  RMM-DIIS:  cpu time      1.2375: real time      1.2490
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6820: real time      1.6971

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2331490E-04  (-0.4854877E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9201708 magnetization 

  free energy =  -0.181040113247E+04  energy without entropy=  -0.181040113247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7963: real time      0.8020
    FORCOR:  cpu time      0.1246: real time      0.1251
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1810.40113247 eV

  energy  without entropy=    -1810.40113247  energy(sigma->0) =    -1810.40113247
 
 d Force =-0.2350331E-01[-0.796E-01, 0.326E-01]  d Energy =-0.2337086E-01-0.132E-03
 d Force =-0.9410612E+00[-0.118E+01,-0.706E+00]  d Ewald  =-0.9411262E+00 0.650E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0936


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.673427    1.089242
  FORCE total and by dimension   18.866222    2.372654
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.401132  see above
  kinetic energy EKIN   =        12.134243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266890 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2546: real time      0.2924
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135930.76 KBytes
  max/ min on nodes  :       6990.96       4303.16

    ORTHCH:  cpu time      0.2848: real time      0.2871
     LOOP+:  cpu time     12.4297: real time     12.5767


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0679
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.7856: real time      3.8214
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0830: real time      0.0836
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9599: real time      3.9973

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2490513E-01  (-0.2733124E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9207800 magnetization 

  free energy =  -0.181037620402E+04  energy without entropy=  -0.181037620402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2921: real time      0.2944
  RMM-DIIS:  cpu time      1.4878: real time      1.5003
    ORTHCH:  cpu time      0.0704: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0139: real time      2.0307

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1428910E-02  (-0.1519441E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9207728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062

  free energy =  -0.181037763293E+04  energy without entropy=  -0.181037763293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2865: real time      0.2889
  RMM-DIIS:  cpu time      1.7302: real time      1.7455
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0740: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2500: real time      2.2695

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3810817E-03  (-0.3807753E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9206917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7086
  0.7086  0.7086

  free energy =  -0.181037801402E+04  energy without entropy=  -0.181037801402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2813: real time      0.2837
  RMM-DIIS:  cpu time      1.1991: real time      1.2101
    ORTHCH:  cpu time      0.0832: real time      0.0838
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6501: real time      1.6648

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2060190E-04  (-0.4046672E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9206917 magnetization 

  free energy =  -0.181037803462E+04  energy without entropy=  -0.181037803462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8034: real time      0.8097
    FORCOR:  cpu time      0.1231: real time      0.1238
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.37803462 eV

  energy  without entropy=    -1810.37803462  energy(sigma->0) =    -1810.37803462
 
 d Force =-0.2325302E-01[-0.790E-01, 0.324E-01]  d Energy =-0.2309785E-01-0.155E-03
 d Force =-0.8881828E+00[-0.112E+01,-0.657E+00]  d Ewald  =-0.8882372E+00 0.543E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.725778    1.090624
  FORCE total and by dimension   18.890153    2.389770
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.378035  see above
  kinetic energy EKIN   =        12.111061
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.266974 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2563: real time      0.2961
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135927.43 KBytes
  max/ min on nodes  :       6991.23       4300.93

    ORTHCH:  cpu time      0.2849: real time      0.2871
     LOOP+:  cpu time     11.6565: real time     11.7999


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0187: real time      0.0189
     EDDAV:  cpu time      4.9564: real time      4.9927
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.1191: real time      5.1572

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2358060E-01  (-0.2353050E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9205567 magnetization 

  free energy =  -0.181035443342E+04  energy without entropy=  -0.181035443342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2905: real time      0.2928
  RMM-DIIS:  cpu time      1.5031: real time      1.5164
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0280: real time      2.0454

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1687905E-02  (-0.1786177E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9210001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.181035612132E+04  energy without entropy=  -0.181035612132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0715
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2834: real time      0.2857
  RMM-DIIS:  cpu time      1.7377: real time      1.7529
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0735: real time      0.0740
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2540: real time      2.2769

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4613044E-03  (-0.4601737E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9212307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6900
  0.6900  0.6900

  free energy =  -0.181035658263E+04  energy without entropy=  -0.181035658263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0666
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.2935: real time      1.3053
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7322: real time      1.7477

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2940940E-04  (-0.4480021E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9212307 magnetization 

  free energy =  -0.181035661203E+04  energy without entropy=  -0.181035661203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7959: real time      0.8017
    FORCOR:  cpu time      0.1234: real time      0.1241
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.35661203 eV

  energy  without entropy=    -1810.35661203  energy(sigma->0) =    -1810.35661203
 
 d Force =-0.2158167E-01[-0.769E-01, 0.337E-01]  d Energy =-0.2142258E-01-0.159E-03
 d Force =-0.8135736E+00[-0.104E+01,-0.584E+00]  d Ewald  =-0.8136133E+00 0.398E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.758889    1.091751
  FORCE total and by dimension   18.909684    2.386640
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.356612  see above
  kinetic energy EKIN   =        12.089540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.267072 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2541: real time      0.2901
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135926.45 KBytes
  max/ min on nodes  :       6993.41       4299.38

    ORTHCH:  cpu time      0.2834: real time      0.2856
     LOOP+:  cpu time     12.9065: real time     13.0518


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0286: real time      0.0287
     EDDAV:  cpu time      3.7179: real time      3.7489
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8888: real time      3.9215

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2062419E-01  (-0.3276071E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9211259 magnetization 

  free energy =  -0.181033595843E+04  energy without entropy=  -0.181033595843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0684
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2881: real time      0.2906
  RMM-DIIS:  cpu time      1.4665: real time      1.4793
    ORTHCH:  cpu time      0.0694: real time      0.0699
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9887: real time      2.0057

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1650373E-02  (-0.1726891E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9215095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945

  free energy =  -0.181033760880E+04  energy without entropy=  -0.181033760880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0679
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.7411: real time      1.7559
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0737: real time      0.0741
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2561: real time      2.2760

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4487777E-03  (-0.4427777E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9217221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654  0.6654

  free energy =  -0.181033805758E+04  energy without entropy=  -0.181033805758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0937
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2845: real time      0.2868
  RMM-DIIS:  cpu time      1.2445: real time      1.2555
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7133: real time      1.7278

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3212545E-04  (-0.4462559E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9217221 magnetization 

  free energy =  -0.181033808971E+04  energy without entropy=  -0.181033808971E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.8024: real time      0.8084
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0600: real time      0.0603
    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  =     -1810.33808971 eV

  energy  without entropy=    -1810.33808971  energy(sigma->0) =    -1810.33808971
 
 d Force =-0.1873250E-01[-0.737E-01, 0.363E-01]  d Energy =-0.1852233E-01-0.210E-03
 d Force =-0.7210569E+00[-0.949E+00,-0.494E+00]  d Ewald  =-0.7210921E+00 0.352E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0948


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.773760    1.092703
  FORCE total and by dimension   18.926178    2.362664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.338090  see above
  kinetic energy EKIN   =        12.070859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.267231 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2581: real time      0.3068
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135926.29 KBytes
  max/ min on nodes  :       6993.51       4298.52

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.6340: real time     11.7814


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time      3.7447: real time      3.7765
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0735: real time      0.0739
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.9079: real time      3.9412

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1673058E-01  (-0.2754813E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9220448 magnetization 

  free energy =  -0.181032132700E+04  energy without entropy=  -0.181032132700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0678
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.4722: real time      1.4850
    ORTHCH:  cpu time      0.0951: real time      0.0956
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0225: real time      2.0395

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1527808E-02  (-0.1600600E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9221489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555

  free energy =  -0.181032285481E+04  energy without entropy=  -0.181032285481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0955: real time      0.0963
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.7867: real time      1.8018
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3312: real time      2.3505

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4154444E-03  (-0.4143016E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9222516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185  0.6185

  free energy =  -0.181032327026E+04  energy without entropy=  -0.181032327026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2842: real time      0.2865
  RMM-DIIS:  cpu time      1.1868: real time      1.1975
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6277: real time      1.6419

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2767892E-04  (-0.3958013E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9222516 magnetization 

  free energy =  -0.181032329794E+04  energy without entropy=  -0.181032329794E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7964: real time      0.8029
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.32329794 eV

  energy  without entropy=    -1810.32329794  energy(sigma->0) =    -1810.32329794
 
 d Force =-0.1498629E-01[-0.698E-01, 0.398E-01]  d Energy =-0.1479177E-01-0.195E-03
 d Force =-0.6147231E+00[-0.842E+00,-0.388E+00]  d Ewald  =-0.6147349E+00 0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: 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     2.774014    1.093011
  FORCE total and by dimension   18.931513    2.342303
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.323298  see above
  kinetic energy EKIN   =        12.055904
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.267394 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2568: real time      0.2927
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135933.38 KBytes
  max/ min on nodes  :       6994.03       4296.84

    ORTHCH:  cpu time      0.2856: real time      0.2877
     LOOP+:  cpu time     11.6676: real time     11.8023


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6892: real time      3.7269
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      3.8529: real time      3.8921

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1246465E-01  (-0.2515642E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9222158 magnetization 

  free energy =  -0.181031080561E+04  energy without entropy=  -0.181031080561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2902: real time      0.2925
  RMM-DIIS:  cpu time      1.4660: real time      1.4787
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9915: real time      2.0081

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1491215E-02  (-0.1573246E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9223653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  0.6025

  free energy =  -0.181031229682E+04  energy without entropy=  -0.181031229682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2819: real time      0.2841
  RMM-DIIS:  cpu time      1.7832: real time      1.7994
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2968: real time      2.3179

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4208903E-03  (-0.4211272E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9224413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  0.6590  0.6590

  free energy =  -0.181031271771E+04  energy without entropy=  -0.181031271771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2849: real time      0.2873
  RMM-DIIS:  cpu time      1.2020: real time      1.2127
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6433: real time      1.6575

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2206599E-04  (-0.3976711E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9224413 magnetization 

  free energy =  -0.181031273978E+04  energy without entropy=  -0.181031273978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8033: real time      0.8093
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.31273978 eV

  energy  without entropy=    -1810.31273978  energy(sigma->0) =    -1810.31273978
 
 d Force =-0.1074485E-01[-0.655E-01, 0.440E-01]  d Energy =-0.1055816E-01-0.187E-03
 d Force =-0.4993881E+00[-0.727E+00,-0.272E+00]  d Ewald  =-0.4993946E+00 0.655E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0929


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.759477    1.093113
  FORCE total and by dimension   18.933271    2.529277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.312740  see above
  kinetic energy EKIN   =        12.045178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.267562 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2580: real time      0.2917
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135939.19 KBytes
  max/ min on nodes  :       6994.62       4296.20

    ORTHCH:  cpu time      0.2866: real time      0.2889
     LOOP+:  cpu time     11.5726: real time     11.7129


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.8432: real time      3.8771
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0922: real time      0.0927
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.0251: real time      4.0606

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7779442E-02  (-0.2447457E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9220238 magnetization 

  free energy =  -0.181030493827E+04  energy without entropy=  -0.181030493827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3665: real time      0.3714
  RMM-DIIS:  cpu time      1.4694: real time      1.4821
    ORTHCH:  cpu time      0.0727: real time      0.0732
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0714: real time      2.0908

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1378114E-02  (-0.1483086E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9223369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166

  free energy =  -0.181030631638E+04  energy without entropy=  -0.181030631638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2846: real time      0.2870
  RMM-DIIS:  cpu time      1.7382: real time      1.7532
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2553: real time      2.2744

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3913429E-03  (-0.3930920E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9224746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  0.7391  0.7391

  free energy =  -0.181030670773E+04  energy without entropy=  -0.181030670773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2856: real time      0.2879
  RMM-DIIS:  cpu time      1.2021: real time      1.2130
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6439: real time      1.6583

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.1612783E-04  (-0.4019102E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9224746 magnetization 

  free energy =  -0.181030672385E+04  energy without entropy=  -0.181030672385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.7979: real time      0.8039
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0600: real time      0.0602
    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  =     -1810.30672385 eV

  energy  without entropy=    -1810.30672385  energy(sigma->0) =    -1810.30672385
 
 d Force =-0.6213181E-02[-0.609E-01, 0.484E-01]  d Energy =-0.6015923E-02-0.197E-03
 d Force =-0.3796878E+00[-0.609E+00,-0.151E+00]  d Ewald  =-0.3796807E+00-0.714E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     2.793038    1.092412
  FORCE total and by dimension   18.921136    2.690561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.306724  see above
  kinetic energy EKIN   =        12.038961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.267763 eV

  maximum distance moved by ions :      0.80E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   313.288
 mean temperature <T/S>/<1/S>  :   313.288

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2635: real time      0.3230
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135930.08 KBytes
  max/ min on nodes  :       6992.71       4295.39

    ORTHCH:  cpu time      0.2844: real time      0.2867
     LOOP+:  cpu time     11.7811: real time     11.9436


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.8747: real time      3.9062
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.0378: real time      4.0708

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3277941E-02  (-0.2523974E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9218907 magnetization 

  free energy =  -0.181030342978E+04  energy without entropy=  -0.181030342978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.4610: real time      1.4739
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9837: real time      2.0008

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1424862E-02  (-0.1529890E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9223061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364

  free energy =  -0.181030485465E+04  energy without entropy=  -0.181030485465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.7294: real time      1.7443
    ORTHCH:  cpu time      0.0714: real time      0.0719
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2448: real time      2.2637

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4131562E-03  (-0.4147631E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9224873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7308
  0.7308  0.7308

  free energy =  -0.181030526780E+04  energy without entropy=  -0.181030526780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0722
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2809: real time      0.2834
  RMM-DIIS:  cpu time      1.1922: real time      1.2044
    ORTHCH:  cpu time      0.1127: real time      0.1134
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6731: real time      1.6940

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.1893623E-04  (-0.4097860E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9224873 magnetization 

  free energy =  -0.181030528674E+04  energy without entropy=  -0.181030528674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0787: real time      0.0792
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8528: real time      0.8613
    FORCOR:  cpu time      0.1255: real time      0.1262
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.30528674 eV

  energy  without entropy=    -1810.30528674  energy(sigma->0) =    -1810.30528674
 
 d Force =-0.1666987E-02[-0.564E-01, 0.530E-01]  d Energy =-0.1437114E-02-0.230E-03
 d Force =-0.2604732E+00[-0.492E+00,-0.288E-01]  d Ewald  =-0.2604555E+00-0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: 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     2.918886    1.091285
  FORCE total and by dimension   18.901606    2.821000
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.305287  see above
  kinetic energy EKIN   =        12.037276
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.268010 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2589: real time      0.2725
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135927.51 KBytes
  max/ min on nodes  :       6990.80       4291.88

    ORTHCH:  cpu time      0.2862: real time      0.2885
     LOOP+:  cpu time     11.7849: real time     11.9061


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time      3.7505: real time      3.7813
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.9154: real time      3.9478

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8427992E-03  (-0.2225906E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9216554 magnetization 

  free energy =  -0.181030611060E+04  energy without entropy=  -0.181030611060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2913: real time      0.2937
  RMM-DIIS:  cpu time      1.4890: real time      1.5014
    ORTHCH:  cpu time      0.0694: real time      0.0699
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0131: real time      2.0296

 eigenvalue-minimisations  :  1535
 total energy-change (2. order) :-0.1459593E-02  (-0.1551265E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9221607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.6449

  free energy =  -0.181030757019E+04  energy without entropy=  -0.181030757019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0189: real time      0.0189
    EDDIAG:  cpu time      0.2799: real time      0.2822
  RMM-DIIS:  cpu time      1.7485: real time      1.7636
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2625: real time      2.2817

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4141500E-03  (-0.4158638E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9223789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925  0.6925

  free energy =  -0.181030798434E+04  energy without entropy=  -0.181030798434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0678
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2798: real time      0.2820
  RMM-DIIS:  cpu time      1.1762: real time      1.1866
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6133: real time      1.6278

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.2285438E-04  (-0.3890646E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9223789 magnetization 

  free energy =  -0.181030800720E+04  energy without entropy=  -0.181030800720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1026: real time      0.1032
    FORLOC:  cpu time      0.0485: real time      0.0486
    FORNL :  cpu time      0.7954: real time      0.8012
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0598: real time      0.0600
    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  =     -1810.30800720 eV

  energy  without entropy=    -1810.30800720  energy(sigma->0) =    -1810.30800720
 
 d Force = 0.2575384E-02[-0.522E-01, 0.574E-01]  d Energy = 0.2720460E-02-0.145E-03
 d Force =-0.1459487E+00[-0.381E+00, 0.891E-01]  d Ewald  =-0.1459317E+00-0.169E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.012273    1.089794
  FORCE total and by dimension   18.875790    2.913182
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.308007  see above
  kinetic energy EKIN   =        12.039820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.268187 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2593: real time      0.2698
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135926.95 KBytes
  max/ min on nodes  :       6991.62       4290.80

    ORTHCH:  cpu time      0.2841: real time      0.2863
     LOOP+:  cpu time     11.6382: real time     11.7460


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0676
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7249: real time      3.7558
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8906: real time      3.9229

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4630427E-02  (-0.2758338E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9216342 magnetization 

  free energy =  -0.181031261477E+04  energy without entropy=  -0.181031261477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.3005: real time      0.3029
  RMM-DIIS:  cpu time      1.4687: real time      1.4813
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0026: real time      2.0193

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1359724E-02  (-0.1449802E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9219567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7296
  0.7296

  free energy =  -0.181031397449E+04  energy without entropy=  -0.181031397449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2829: real time      0.2853
  RMM-DIIS:  cpu time      1.8108: real time      1.8266
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3263: real time      2.3462

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3756155E-03  (-0.3721959E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9221106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965  0.6965

  free energy =  -0.181031435011E+04  energy without entropy=  -0.181031435011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0877
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.4004: real time      0.4031
  RMM-DIIS:  cpu time      1.2314: real time      1.2421
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8091: real time      1.8240

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2552442E-04  (-0.3877318E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9221106 magnetization 

  free energy =  -0.181031437563E+04  energy without entropy=  -0.181031437563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0476: real time      0.0479
    FORNL :  cpu time      0.8025: real time      0.8085
    FORCOR:  cpu time      0.1240: real time      0.1246
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.31437563 eV

  energy  without entropy=    -1810.31437563  energy(sigma->0) =    -1810.31437563
 
 d Force = 0.6194812E-02[-0.489E-01, 0.613E-01]  d Energy = 0.6368436E-02-0.174E-03
 d Force =-0.3984156E-01[-0.279E+00, 0.199E+00]  d Ewald  =-0.3981749E-01-0.241E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0959


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.069704    1.087955
  FORCE total and by dimension   18.843935    2.963996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.314376  see above
  kinetic energy EKIN   =        12.045977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.268399 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2581: real time      0.2973
    FEWALD:  cpu time      0.0106: real time      0.0106

 real space projection operators:
  total allocation   :     135924.91 KBytes
  max/ min on nodes  :       6990.38       4287.55

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time     11.8191: real time     11.9583


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7389: real time      3.7714
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9029: real time      3.9369

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7689714E-02  (-0.1807519E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9213025 magnetization 

  free energy =  -0.181032203982E+04  energy without entropy=  -0.181032203982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0682
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2908: real time      0.2932
  RMM-DIIS:  cpu time      1.5089: real time      1.5218
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0349: real time      2.0530

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1230010E-02  (-0.1297638E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9216954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.181032326983E+04  energy without entropy=  -0.181032326983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.7908: real time      1.8062
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3056: real time      2.3249

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3430323E-03  (-0.3451065E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9217922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001  0.6001

  free energy =  -0.181032361287E+04  energy without entropy=  -0.181032361287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2857: real time      0.2880
  RMM-DIIS:  cpu time      1.1327: real time      1.1430
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5742: real time      1.5880

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.2254765E-04  (-0.3290263E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9217922 magnetization 

  free energy =  -0.181032363541E+04  energy without entropy=  -0.181032363541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0750
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7963: real time      0.8020
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1810.32363541 eV

  energy  without entropy=    -1810.32363541  energy(sigma->0) =    -1810.32363541
 
 d Force = 0.9080650E-02[-0.462E-01, 0.643E-01]  d Energy = 0.9259779E-02-0.179E-03
 d Force = 0.5512790E-01[-0.188E+00, 0.299E+00]  d Ewald  = 0.5514469E-01-0.168E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     3.128910    1.086089
  FORCE total and by dimension   18.811617    2.969946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.323635  see above
  kinetic energy EKIN   =        12.055021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.268614 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2540: real time      0.2860
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135924.45 KBytes
  max/ min on nodes  :       6992.30       4288.35

    ORTHCH:  cpu time      0.2844: real time      0.2864
     LOOP+:  cpu time     11.5940: real time     11.7345


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7419: real time      3.7721
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0758
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9060: real time      3.9378

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9929536E-02  (-0.2046491E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9210318 magnetization 

  free energy =  -0.181033354240E+04  energy without entropy=  -0.181033354240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0697
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2898: real time      0.2921
  RMM-DIIS:  cpu time      1.5120: real time      1.5248
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0755: real time      0.0760
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0386: real time      2.0555

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1257585E-02  (-0.1334340E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9212170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.6352

  free energy =  -0.181033479999E+04  energy without entropy=  -0.181033479999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2826: real time      0.2850
  RMM-DIIS:  cpu time      1.7279: real time      1.7431
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0734: real time      0.0738
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2428: real time      2.2621

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3554067E-03  (-0.3570283E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9212851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556  0.6556

  free energy =  -0.181033515539E+04  energy without entropy=  -0.181033515539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.1527: real time      1.1631
    ORTHCH:  cpu time      0.0715: real time      0.0720
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5929: real time      1.6069

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1793639E-04  (-0.3346737E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9212851 magnetization 

  free energy =  -0.181033517333E+04  energy without entropy=  -0.181033517333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8042: real time      0.8101
    FORCOR:  cpu time      0.1239: real time      0.1246
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.33517333 eV

  energy  without entropy=    -1810.33517333  energy(sigma->0) =    -1810.33517333
 
 d Force = 0.1131975E-01[-0.441E-01, 0.668E-01]  d Energy = 0.1153792E-01-0.218E-03
 d Force = 0.1371235E+00[-0.111E+00, 0.385E+00]  d Ewald  = 0.1371429E+00-0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0952: 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     3.210299    1.084445
  FORCE total and by dimension   18.783147    2.931428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.335173  see above
  kinetic energy EKIN   =        12.066314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.268859 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2541: real time      0.3028
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135923.84 KBytes
  max/ min on nodes  :       6990.97       4286.35

    ORTHCH:  cpu time      0.2878: real time      0.2901
     LOOP+:  cpu time     11.5696: real time     11.7157


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.8882: real time      3.9195
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0514: real time      4.0841

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1137965E-01  (-0.2093690E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9201156 magnetization 

  free energy =  -0.181034653505E+04  energy without entropy=  -0.181034653505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2916: real time      0.2939
  RMM-DIIS:  cpu time      1.4680: real time      1.4815
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9951: real time      2.0125

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1352967E-02  (-0.1458572E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9205681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.181034788801E+04  energy without entropy=  -0.181034788801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2812: real time      0.2836
  RMM-DIIS:  cpu time      1.7293: real time      1.7447
    ORTHCH:  cpu time      0.0713: real time      0.0719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0739: real time      0.0743
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2436: real time      2.2633

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3799762E-03  (-0.3837901E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9207726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176  0.7176

  free energy =  -0.181034826799E+04  energy without entropy=  -0.181034826799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2811: real time      0.2833
  RMM-DIIS:  cpu time      1.1813: real time      1.1919
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6185: real time      1.6326

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1633935E-04  (-0.3877396E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9207726 magnetization 

  free energy =  -0.181034828433E+04  energy without entropy=  -0.181034828433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0743
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7945: real time      0.8004
    FORCOR:  cpu time      0.1660: real time      0.1674
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1810.34828433 eV

  energy  without entropy=    -1810.34828433  energy(sigma->0) =    -1810.34828433
 
 d Force = 0.1298181E-01[-0.426E-01, 0.686E-01]  d Energy = 0.1311100E-01-0.129E-03
 d Force = 0.2052515E+00[-0.473E-01, 0.458E+00]  d Ewald  = 0.2052635E+00-0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.276106    1.082912
  FORCE total and by dimension   18.756582    2.854342
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.348284  see above
  kinetic energy EKIN   =        12.079280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.269005 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2595: real time      0.2689
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135934.12 KBytes
  max/ min on nodes  :       6991.06       4286.03

    ORTHCH:  cpu time      0.2848: real time      0.2871
     LOOP+:  cpu time     11.7404: real time     11.8532


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6962: real time      3.7271
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8585: real time      3.8909

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1295119E-01  (-0.2130751E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9197110 magnetization 

  free energy =  -0.181036121918E+04  energy without entropy=  -0.181036121918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0692
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2896: real time      0.2918
  RMM-DIIS:  cpu time      1.4647: real time      1.4775
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9909: real time      2.0079

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1240854E-02  (-0.1354012E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9200211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.181036246003E+04  energy without entropy=  -0.181036246003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2816: real time      0.2840
  RMM-DIIS:  cpu time      1.7296: real time      1.7449
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2440: real time      2.2633

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3424305E-03  (-0.3455134E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9201080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  0.7517  0.7517

  free energy =  -0.181036280247E+04  energy without entropy=  -0.181036280247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2810: real time      0.2834
  RMM-DIIS:  cpu time      1.1775: real time      1.1887
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6158: real time      1.6307

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1273715E-04  (-0.3628114E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9201080 magnetization 

  free energy =  -0.181036281520E+04  energy without entropy=  -0.181036281520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8026: real time      0.8086
    FORCOR:  cpu time      0.1236: real time      0.1243
    FORHAR:  cpu time      0.0605: real time      0.0607
    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  =     -1810.36281520 eV

  energy  without entropy=    -1810.36281520  energy(sigma->0) =    -1810.36281520
 
 d Force = 0.1433243E-01[-0.413E-01, 0.700E-01]  d Energy = 0.1453087E-01-0.198E-03
 d Force = 0.2596114E+00[ 0.283E-02, 0.516E+00]  d Ewald  = 0.2596188E+00-0.737E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1282: real time      0.1289


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.322009    1.081830
  FORCE total and by dimension   18.737848    2.743679
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.362815  see above
  kinetic energy EKIN   =        12.093615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.269201 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2988: real time      0.3100
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135922.28 KBytes
  max/ min on nodes  :       6990.20       4284.27

    ORTHCH:  cpu time      0.3071: real time      0.3094
     LOOP+:  cpu time     11.6115: real time     11.7215


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time      3.7445: real time      3.7759
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9087: real time      3.9416

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1427750E-01  (-0.2125740E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9188203 magnetization 

  free energy =  -0.181037707997E+04  energy without entropy=  -0.181037707996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0941
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2923: real time      0.2948
  RMM-DIIS:  cpu time      1.4677: real time      1.4802
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0199: real time      2.0367

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1257568E-02  (-0.1368158E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9193932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.181037833753E+04  energy without entropy=  -0.181037833753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2833: real time      0.2855
  RMM-DIIS:  cpu time      1.7326: real time      1.7475
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0744: real time      0.0759
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2487: real time      2.2687

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3449999E-03  (-0.3463421E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9196558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271  0.7271

  free energy =  -0.181037868253E+04  energy without entropy=  -0.181037868253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2856: real time      0.2879
  RMM-DIIS:  cpu time      1.2353: real time      1.2459
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6783: real time      1.6924

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.1545684E-04  (-0.3649418E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9196558 magnetization 

  free energy =  -0.181037869799E+04  energy without entropy=  -0.181037869799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7967: real time      0.8025
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.37869799 eV

  energy  without entropy=    -1810.37869799  energy(sigma->0) =    -1810.37869799
 
 d Force = 0.1569884E-01[-0.399E-01, 0.713E-01]  d Energy = 0.1588279E-01-0.184E-03
 d Force = 0.3012053E+00[ 0.407E-01, 0.562E+00]  d Ewald  = 0.3012166E+00-0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.1154


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.345181    1.081349
  FORCE total and by dimension   18.729517    2.604398
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.378698  see above
  kinetic energy EKIN   =        12.109335
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.269363 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2562: real time      0.2883
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135923.45 KBytes
  max/ min on nodes  :       6990.57       4284.79

    ORTHCH:  cpu time      0.2837: real time      0.2859
     LOOP+:  cpu time     11.6571: real time     11.8095


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0692
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6210: real time      3.6505
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.7869: real time      3.8179

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1576354E-01  (-0.2729887E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9188198 magnetization 

  free energy =  -0.181039444608E+04  energy without entropy=  -0.181039444608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2907: real time      0.2930
  RMM-DIIS:  cpu time      1.4800: real time      1.4933
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1074: real time      0.1085
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0365: real time      2.0544

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1401922E-02  (-0.1502183E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9190045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824

  free energy =  -0.181039584800E+04  energy without entropy=  -0.181039584800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0684
    SETDIJ:  cpu time      0.0189: real time      0.0191
    EDDIAG:  cpu time      0.3167: real time      0.3198
  RMM-DIIS:  cpu time      1.7238: real time      1.7386
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0737: real time      0.0741
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2726: real time      2.2938

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3788844E-03  (-0.3770949E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9190244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7051
  0.7051  0.7051

  free energy =  -0.181039622688E+04  energy without entropy=  -0.181039622688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.3460: real time      0.3490
  RMM-DIIS:  cpu time      1.2123: real time      1.2228
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7151: real time      1.7298

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2156015E-04  (-0.3917896E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9190244 magnetization 

  free energy =  -0.181039624844E+04  energy without entropy=  -0.181039624844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7964: real time      0.8023
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.39624844 eV

  energy  without entropy=    -1810.39624844  energy(sigma->0) =    -1810.39624844
 
 d Force = 0.1733579E-01[-0.382E-01, 0.729E-01]  d Energy = 0.1755045E-01-0.215E-03
 d Force = 0.3313980E+00[ 0.677E-01, 0.595E+00]  d Ewald  = 0.3314139E+00-0.158E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.340524    1.081338
  FORCE total and by dimension   18.729320    2.524093
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.396248  see above
  kinetic energy EKIN   =        12.126708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.269540 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.5994: real time      0.6103
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135918.16 KBytes
  max/ min on nodes  :       6991.69       4283.84

    ORTHCH:  cpu time      0.2833: real time      0.2854
     LOOP+:  cpu time     11.9295: real time     12.0418


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6526: real time      3.6829
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8160: real time      3.8477

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1745087E-01  (-0.2724247E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9176897 magnetization 

  free energy =  -0.181041367775E+04  energy without entropy=  -0.181041367775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.3509: real time      0.3534
  RMM-DIIS:  cpu time      1.5547: real time      1.5684
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1382: real time      2.1560

 eigenvalue-minimisations  :  1541
 total energy-change (2. order) :-0.1752572E-02  (-0.1843485E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9182200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592

  free energy =  -0.181041543032E+04  energy without entropy=  -0.181041543032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2893: real time      0.2916
  RMM-DIIS:  cpu time      1.7520: real time      1.7672
    ORTHCH:  cpu time      0.0702: real time      0.0707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2749: real time      2.2940

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4670487E-03  (-0.4655527E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9183911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629  0.6629

  free energy =  -0.181041589737E+04  energy without entropy=  -0.181041589737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2892: real time      0.2917
  RMM-DIIS:  cpu time      1.2073: real time      1.2177
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6540: real time      1.6681

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3036565E-04  (-0.4324827E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9183911 magnetization 

  free energy =  -0.181041592773E+04  energy without entropy=  -0.181041592773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7971: real time      0.8027
    FORCOR:  cpu time      0.1231: real time      0.1237
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.41592773 eV

  energy  without entropy=    -1810.41592773  energy(sigma->0) =    -1810.41592773
 
 d Force = 0.1951500E-01[-0.359E-01, 0.749E-01]  d Energy = 0.1967929E-01-0.164E-03
 d Force = 0.3521234E+00[ 0.859E-01, 0.618E+00]  d Ewald  = 0.3521398E+00-0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     3.306414    1.081631
  FORCE total and by dimension   18.734394    2.452575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.415928  see above
  kinetic energy EKIN   =        12.146271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.269656 eV

  maximum distance moved by ions :      0.89E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   312.556
 mean temperature <T/S>/<1/S>  :   312.556

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2762: real time      0.3177
    FEWALD:  cpu time      0.0103: real time      0.0104

 real space projection operators:
  total allocation   :     135943.00 KBytes
  max/ min on nodes  :       6993.73       4282.68

    ORTHCH:  cpu time      0.2827: real time      0.2848
     LOOP+:  cpu time     11.6764: real time     11.8152


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7745: real time      3.8041
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.1251: real time      0.1257
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      3.9934: real time      4.0246

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2030967E-01  (-0.2566255E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9175803 magnetization 

  free energy =  -0.181043620704E+04  energy without entropy=  -0.181043620704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0840
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.3290: real time      0.3314
  RMM-DIIS:  cpu time      1.4861: real time      1.4990
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0666: real time      2.0837

 eigenvalue-minimisations  :  1532
 total energy-change (2. order) :-0.1725591E-02  (-0.1814579E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9177276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464

  free energy =  -0.181043793263E+04  energy without entropy=  -0.181043793263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.7375: real time      1.7529
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2526: real time      2.2722

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4817163E-03  (-0.4800099E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9177086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672  0.6672

  free energy =  -0.181043841435E+04  energy without entropy=  -0.181043841435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      1.2163: real time      1.2271
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6558: real time      1.6702

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3086962E-04  (-0.4566458E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9177086 magnetization 

  free energy =  -0.181043844522E+04  energy without entropy=  -0.181043844522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7972: real time      0.8030
    FORCOR:  cpu time      0.1234: real time      0.1240
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.43844522 eV

  energy  without entropy=    -1810.43844522  energy(sigma->0) =    -1810.43844522
 
 d Force = 0.2234326E-01[-0.329E-01, 0.776E-01]  d Energy = 0.2251748E-01-0.174E-03
 d Force = 0.3652445E+00[ 0.970E-01, 0.634E+00]  d Ewald  = 0.3652747E+00-0.302E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.1030


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.241197    1.081973
  FORCE total and by dimension   18.740317    2.356417
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.438445  see above
  kinetic energy EKIN   =        12.168663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.269783 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2559: real time      0.2863
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135947.95 KBytes
  max/ min on nodes  :       6993.05       4284.66

    ORTHCH:  cpu time      0.3644: real time      0.3669
     LOOP+:  cpu time     11.8276: real time     11.9639


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time      3.7448: real time      3.7758
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0750: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9091: real time      3.9415

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2437088E-01  (-0.2725715E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9165597 magnetization 

  free energy =  -0.181046278523E+04  energy without entropy=  -0.181046278523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2903: real time      0.2926
  RMM-DIIS:  cpu time      1.4618: real time      1.4742
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9863: real time      2.0027

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1387795E-02  (-0.1483207E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9169404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.181046417303E+04  energy without entropy=  -0.181046417303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0673
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2816: real time      0.2838
  RMM-DIIS:  cpu time      1.7313: real time      1.7464
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2458: real time      2.2649

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3915790E-03  (-0.3913984E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9171534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159  0.7159

  free energy =  -0.181046456461E+04  energy without entropy=  -0.181046456461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0676
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2812: real time      0.2836
  RMM-DIIS:  cpu time      1.1920: real time      1.2028
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6302: real time      1.6447

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2096906E-04  (-0.4021415E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9171534 magnetization 

  free energy =  -0.181046458557E+04  energy without entropy=  -0.181046458557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7937: real time      0.7995
    FORCOR:  cpu time      0.1256: real time      0.1262
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.46458557 eV

  energy  without entropy=    -1810.46458557  energy(sigma->0) =    -1810.46458557
 
 d Force = 0.2593742E-01[-0.291E-01, 0.809E-01]  d Energy = 0.2614036E-01-0.203E-03
 d Force = 0.3724837E+00[ 0.103E+00, 0.642E+00]  d Ewald  = 0.3725305E+00-0.469E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.143713    1.082181
  FORCE total and by dimension   18.743920    2.351104
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.464586  see above
  kinetic energy EKIN   =        12.194640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.269946 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2565: real time      0.2977
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135942.31 KBytes
  max/ min on nodes  :       6994.15       4285.66

    ORTHCH:  cpu time      0.2857: real time      0.2879
     LOOP+:  cpu time     11.5482: real time     11.6858


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0960: real time      0.0970
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.7407: real time      3.7712
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9326: real time      3.9648

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2890826E-01  (-0.1611987E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9158884 magnetization 

  free energy =  -0.181049347286E+04  energy without entropy=  -0.181049347286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2910: real time      0.2933
  RMM-DIIS:  cpu time      1.4743: real time      1.4868
    ORTHCH:  cpu time      0.0684: real time      0.0688
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0753: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0002: real time      2.0168

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1145094E-02  (-0.1241988E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9162702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.181049461796E+04  energy without entropy=  -0.181049461796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0866
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2851: real time      0.2874
  RMM-DIIS:  cpu time      1.7323: real time      1.7475
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0739: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2700: real time      2.2894

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3359472E-03  (-0.3403142E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9164256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.7041  0.7041

  free energy =  -0.181049495391E+04  energy without entropy=  -0.181049495391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.3265: real time      0.3289
  RMM-DIIS:  cpu time      1.1380: real time      1.1479
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6210: real time      1.6345

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) :-0.1179361E-04  (-0.3274928E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9164256 magnetization 

  free energy =  -0.181049496570E+04  energy without entropy=  -0.181049496570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8707: real time      0.8767
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.49496570 eV

  energy  without entropy=    -1810.49496570  energy(sigma->0) =    -1810.49496570
 
 d Force = 0.3015762E-01[-0.248E-01, 0.851E-01]  d Energy = 0.3038012E-01-0.223E-03
 d Force = 0.3753786E+00[ 0.104E+00, 0.646E+00]  d Ewald  = 0.3754479E+00-0.693E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.016792    1.081919
  FORCE total and by dimension   18.739387    2.346145
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.494966  see above
  kinetic energy EKIN   =        12.224821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.270145 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2586: real time      0.2950
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135954.80 KBytes
  max/ min on nodes  :       6996.39       4287.61

    ORTHCH:  cpu time      0.2868: real time      0.2890
     LOOP+:  cpu time     11.6792: real time     11.8127


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0683
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time      3.6290: real time      3.6596
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.7938: real time      3.8257

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3323990E-01  (-0.1821645E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9150266 magnetization 

  free energy =  -0.181052819381E+04  energy without entropy=  -0.181052819381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0945
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.4572: real time      1.4697
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0082: real time      2.0249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1164631E-02  (-0.1258048E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9155460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6450
  0.6450

  free energy =  -0.181052935844E+04  energy without entropy=  -0.181052935844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.7572: real time      1.7722
    ORTHCH:  cpu time      0.0705: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0749: real time      0.0754
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2733: real time      2.2924

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3336239E-03  (-0.3363484E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9158091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7201
  0.7201  0.7201

  free energy =  -0.181052969206E+04  energy without entropy=  -0.181052969206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0686
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2815: real time      0.2838
  RMM-DIIS:  cpu time      1.2537: real time      1.2645
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6929: real time      1.7082

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.1355635E-04  (-0.3428326E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -31.9158091 magnetization 

  free energy =  -0.181052970562E+04  energy without entropy=  -0.181052970562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7941: real time      0.7996
    FORCOR:  cpu time      0.1247: real time      0.1252
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.52970562 eV

  energy  without entropy=    -1810.52970562  energy(sigma->0) =    -1810.52970562
 
 d Force = 0.3447950E-01[-0.206E-01, 0.896E-01]  d Energy = 0.3473992E-01-0.260E-03
 d Force = 0.3751072E+00[ 0.103E+00, 0.647E+00]  d Ewald  = 0.3751895E+00-0.823E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0912: 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     2.860210    1.081188
  FORCE total and by dimension   18.726727    2.325295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.529706  see above
  kinetic energy EKIN   =        12.259304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.270402 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2592: real time      0.2686
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135964.77 KBytes
  max/ min on nodes  :       6998.34       4285.54

    ORTHCH:  cpu time      0.2846: real time      0.2867
     LOOP+:  cpu time     11.5461: real time     11.6544


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0667
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.6627: real time      3.6925
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8252: real time      3.8564

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3728159E-01  (-0.1921258E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9144921 magnetization 

  free energy =  -0.181056697366E+04  energy without entropy=  -0.181056697366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0655
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2915: real time      0.2938
  RMM-DIIS:  cpu time      1.4974: real time      1.5124
    ORTHCH:  cpu time      0.0712: real time      0.0722
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0211: real time      2.0407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1214051E-02  (-0.1309774E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9149162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719

  free energy =  -0.181056818771E+04  energy without entropy=  -0.181056818771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0185: real time      0.0186
    EDDIAG:  cpu time      0.2841: real time      0.2863
  RMM-DIIS:  cpu time      1.8253: real time      1.8410
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3420: real time      2.3616

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3428445E-03  (-0.3436821E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9151167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929  0.6929

  free energy =  -0.181056853055E+04  energy without entropy=  -0.181056853055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2832: real time      0.2856
  RMM-DIIS:  cpu time      1.1675: real time      1.1780
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6211

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.1647372E-04  (-0.3542130E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9151167 magnetization 

  free energy =  -0.181056854703E+04  energy without entropy=  -0.181056854703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7957: real time      0.8015
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.56854703 eV

  energy  without entropy=    -1810.56854703  energy(sigma->0) =    -1810.56854703
 
 d Force = 0.3856802E-01[-0.166E-01, 0.938E-01]  d Energy = 0.3884141E-01-0.273E-03
 d Force = 0.3726148E+00[ 0.100E+00, 0.645E+00]  d Ewald  = 0.3727213E+00-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     2.678617    1.079905
  FORCE total and by dimension   18.704508    2.284228
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.568547  see above
  kinetic energy EKIN   =        12.297853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.270694 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2540: real time      0.2832
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135962.90 KBytes
  max/ min on nodes  :       6997.14       4284.73

    ORTHCH:  cpu time      0.2856: real time      0.2879
     LOOP+:  cpu time     11.5716: real time     11.7071


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0668
    SETDIJ:  cpu time      0.0198: real time      0.0200
     EDDAV:  cpu time      3.8111: real time      3.8422
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0771: real time      0.0776
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9782: real time      4.0109

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4061645E-01  (-0.1649183E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9136452 magnetization 

  free energy =  -0.181060914700E+04  energy without entropy=  -0.181060914700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0674
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2952: real time      0.2975
  RMM-DIIS:  cpu time      1.5400: real time      1.5533
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0688: real time      2.0862

 eigenvalue-minimisations  :  1529
 total energy-change (2. order) :-0.1339248E-02  (-0.1436362E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9142840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.181061048625E+04  energy without entropy=  -0.181061048625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2806: real time      0.2829
  RMM-DIIS:  cpu time      1.7386: real time      1.7544
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2530: real time      2.2727

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3878680E-03  (-0.3921458E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9145744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727  0.6727

  free energy =  -0.181061087412E+04  energy without entropy=  -0.181061087412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.1350: real time      1.1453
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5744: real time      1.5896

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.1909913E-04  (-0.3576983E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9145744 magnetization 

  free energy =  -0.181061089322E+04  energy without entropy=  -0.181061089322E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0757
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.7878: real time      0.7935
    FORCOR:  cpu time      0.1238: real time      0.1244
    FORHAR:  cpu time      0.0609: real time      0.0612
    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  =     -1810.61089322 eV

  energy  without entropy=    -1810.61089322  energy(sigma->0) =    -1810.61089322
 
 d Force = 0.4207286E-01[-0.134E-01, 0.976E-01]  d Energy = 0.4234619E-01-0.273E-03
 d Force = 0.3685929E+00[ 0.960E-01, 0.641E+00]  d Ewald  = 0.3687150E+00-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.474432    1.078080
  FORCE total and by dimension   18.672888    2.227647
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.610893  see above
  kinetic energy EKIN   =        12.339888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.271005 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2555: real time      0.3092
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135974.07 KBytes
  max/ min on nodes  :       6998.75       4282.62

    ORTHCH:  cpu time      0.2836: real time      0.2860
     LOOP+:  cpu time     11.6430: real time     11.7967


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.8307: real time      3.8654
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1095: real time      0.1118
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.0323: real time      4.0703

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4318163E-01  (-0.2286466E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9137548 magnetization 

  free energy =  -0.181065405575E+04  energy without entropy=  -0.181065405575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0891
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2907: real time      0.2930
  RMM-DIIS:  cpu time      1.4648: real time      1.4774
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0085: real time      2.0285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1352192E-02  (-0.1472242E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9138910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926

  free energy =  -0.181065540794E+04  energy without entropy=  -0.181065540794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0663
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.7287: real time      1.7436
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2426: real time      2.2615

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3965803E-03  (-0.3966660E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9138516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036  0.7036

  free energy =  -0.181065580452E+04  energy without entropy=  -0.181065580452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2813: real time      0.2836
  RMM-DIIS:  cpu time      1.1733: real time      1.1838
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6259

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1636636E-04  (-0.3828392E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9138516 magnetization 

  free energy =  -0.181065582088E+04  energy without entropy=  -0.181065582088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0741
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.7939: real time      0.7997
    FORCOR:  cpu time      0.1242: real time      0.1248
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.65582088 eV

  energy  without entropy=    -1810.65582088  energy(sigma->0) =    -1810.65582088
 
 d Force = 0.4466880E-01[-0.112E-01, 0.100E+00]  d Energy = 0.4492767E-01-0.259E-03
 d Force = 0.3636326E+00[ 0.909E-01, 0.636E+00]  d Ewald  = 0.3637649E+00-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.403999    1.075755
  FORCE total and by dimension   18.632627    2.166671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.655821  see above
  kinetic energy EKIN   =        12.384504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.271317 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2569: real time      0.2918
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135964.38 KBytes
  max/ min on nodes  :       6997.91       4280.12

    ORTHCH:  cpu time      0.2818: real time      0.2839
     LOOP+:  cpu time     11.6666: real time     11.8076


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0661
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      3.7276: real time      3.7587
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0737: real time      0.0742
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8890: real time      3.9217

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4462067E-01  (-0.1956092E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9126686 magnetization 

  free energy =  -0.181070042518E+04  energy without entropy=  -0.181070042518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0681
    SETDIJ:  cpu time      0.0198: real time      0.0198
    EDDIAG:  cpu time      0.2890: real time      0.2914
  RMM-DIIS:  cpu time      1.4791: real time      1.4916
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0026: real time      2.0199

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1219521E-02  (-0.1339819E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9130905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706

  free energy =  -0.181070164470E+04  energy without entropy=  -0.181070164470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2824: real time      0.2847
  RMM-DIIS:  cpu time      1.7391: real time      1.7538
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0738: real time      0.0742
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2541: real time      2.2730

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3524471E-03  (-0.3554311E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9133245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475  0.7475

  free energy =  -0.181070199715E+04  energy without entropy=  -0.181070199715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0875
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2826: real time      0.2848
  RMM-DIIS:  cpu time      1.1763: real time      1.1866
    ORTHCH:  cpu time      0.0824: real time      0.0829
       DOS:  cpu time      0.0118: real time      0.0119
    --------------------------------------------
      LOOP:  cpu time      1.6588: real time      1.6729

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.1370457E-04  (-0.3642759E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9133245 magnetization 

  free energy =  -0.181070201086E+04  energy without entropy=  -0.181070201086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0880: real time      0.0885
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8483: real time      0.8542
    FORCOR:  cpu time      0.1230: real time      0.1236
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.70201086 eV

  energy  without entropy=    -1810.70201086  energy(sigma->0) =    -1810.70201086
 
 d Force = 0.4589670E-01[-0.106E-01, 0.102E+00]  d Energy = 0.4618997E-01-0.293E-03
 d Force = 0.3583500E+00[ 0.857E-01, 0.631E+00]  d Ewald  = 0.3584836E+00-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0944


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.509642    1.073036
  FORCE total and by dimension   18.585527    2.262084
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.702011  see above
  kinetic energy EKIN   =        12.430339
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.271672 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2589: real time      0.2974
    FEWALD:  cpu time      0.0218: real time      0.0219

 real space projection operators:
  total allocation   :     135960.92 KBytes
  max/ min on nodes  :       6998.28       4279.92

    ORTHCH:  cpu time      0.3382: real time      0.3405
     LOOP+:  cpu time     11.7165: real time     11.8532


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0748
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      4.6153: real time      4.6527
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.7851: real time      4.8240

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4420123E-01  (-0.1826700E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9122203 magnetization 

  free energy =  -0.181074619838E+04  energy without entropy=  -0.181074619838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2918: real time      0.2941
  RMM-DIIS:  cpu time      1.4650: real time      1.4775
    ORTHCH:  cpu time      0.0695: real time      0.0699
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9923: real time      2.0089

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1226457E-02  (-0.1339001E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9124586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633

  free energy =  -0.181074742484E+04  energy without entropy=  -0.181074742484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0939
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2834: real time      0.2856
  RMM-DIIS:  cpu time      1.7245: real time      1.7671
    ORTHCH:  cpu time      0.0718: real time      0.0723
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2689: real time      2.3155

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3464363E-03  (-0.3495317E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9125221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054  0.7054

  free energy =  -0.181074777128E+04  energy without entropy=  -0.181074777128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2832: real time      0.2855
  RMM-DIIS:  cpu time      1.2076: real time      1.2220
    ORTHCH:  cpu time      0.0621: real time      0.1113
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6387: real time      1.7054

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.1240931E-04  (-0.3512535E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9125221 magnetization 

  free energy =  -0.181074778369E+04  energy without entropy=  -0.181074778369E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0748: real time      0.0753
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7970: real time      0.8030
    FORCOR:  cpu time      0.1245: real time      0.1251
    FORHAR:  cpu time      0.0604: real time      0.0607
    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  =     -1810.74778369 eV

  energy  without entropy=    -1810.74778369  energy(sigma->0) =    -1810.74778369
 
 d Force = 0.4557076E-01[-0.113E-01, 0.102E+00]  d Energy = 0.4577283E-01-0.202E-03
 d Force = 0.3533290E+00[ 0.810E-01, 0.626E+00]  d Ewald  = 0.3534702E+00-0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: 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     2.611765    1.070204
  FORCE total and by dimension   18.536472    2.368952
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.747784  see above
  kinetic energy EKIN   =        12.475847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.271937 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2667: real time      0.2764
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135954.90 KBytes
  max/ min on nodes  :       6994.92       4281.58

    ORTHCH:  cpu time      0.2823: real time      0.2845
     LOOP+:  cpu time     12.6441: real time     12.8424


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0674
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7575: real time      3.7897
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.9221: real time      3.9558

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.4197850E-01  (-0.1899822E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9109257 magnetization 

  free energy =  -0.181078974977E+04  energy without entropy=  -0.181078974977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0690
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.5560: real time      1.5722
    ORTHCH:  cpu time      0.0725: real time      0.0730
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0747: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0839: real time      2.1043

 eigenvalue-minimisations  :  1545
 total energy-change (2. order) :-0.1697752E-02  (-0.1798909E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9115804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  0.6089

  free energy =  -0.181079144753E+04  energy without entropy=  -0.181079144753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2822: real time      0.2845
  RMM-DIIS:  cpu time      1.8019: real time      1.8174
    ORTHCH:  cpu time      0.0710: real time      0.0718
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0735: real time      0.0740
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.3167: real time      2.3364

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4596526E-03  (-0.4663551E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9118789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  0.7096  0.7096

  free energy =  -0.181079190718E+04  energy without entropy=  -0.181079190718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2830: real time      0.2853
  RMM-DIIS:  cpu time      1.1841: real time      1.1949
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6236: real time      1.6382

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2499954E-04  (-0.4357256E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9118789 magnetization 

  free energy =  -0.181079193218E+04  energy without entropy=  -0.181079193218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0744
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7954: real time      0.8012
    FORCOR:  cpu time      0.1241: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.79193218 eV

  energy  without entropy=    -1810.79193218  energy(sigma->0) =    -1810.79193218
 
 d Force = 0.4384319E-01[-0.135E-01, 0.101E+00]  d Energy = 0.4414849E-01-0.305E-03
 d Force = 0.3490720E+00[ 0.772E-01, 0.621E+00]  d Ewald  = 0.3492128E+00-0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.704576    1.067481
  FORCE total and by dimension   18.489307    2.465697
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.791932  see above
  kinetic energy EKIN   =        12.519635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.272297 eV

  maximum distance moved by ions :      0.97E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   319.014
 mean temperature <T/S>/<1/S>  :   319.014

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2651: real time      0.3147
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135949.89 KBytes
  max/ min on nodes  :       6993.22       4281.26

    ORTHCH:  cpu time      0.2826: real time      0.2848
     LOOP+:  cpu time     11.7287: real time     11.8812


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      5.8983: real time      5.9420
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.0643: real time      6.1094

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3894044E-01  (-0.2907824E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9108034 magnetization 

  free energy =  -0.181083084762E+04  energy without entropy=  -0.181083084762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0677
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2897: real time      0.2921
  RMM-DIIS:  cpu time      1.4704: real time      1.4834
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0756
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9943: real time      2.0114

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1634447E-02  (-0.1751065E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9110203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.181083248207E+04  energy without entropy=  -0.181083248207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.7314: real time      1.7468
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2487: real time      2.2682

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4653049E-03  (-0.4629821E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9111149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  0.7060  0.7060

  free energy =  -0.181083294737E+04  energy without entropy=  -0.181083294737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2819: real time      0.2843
  RMM-DIIS:  cpu time      1.1980: real time      1.2087
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6368: real time      1.6511

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.2304941E-04  (-0.4463586E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9111149 magnetization 

  free energy =  -0.181083297042E+04  energy without entropy=  -0.181083297042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0746
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.8331: real time      0.8576
    FORCOR:  cpu time      0.1249: real time      0.1255
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.83297042 eV

  energy  without entropy=    -1810.83297042  energy(sigma->0) =    -1810.83297042
 
 d Force = 0.4077151E-01[-0.170E-01, 0.986E-01]  d Energy = 0.4103824E-01-0.267E-03
 d Force = 0.3461252E+00[ 0.750E-01, 0.617E+00]  d Ewald  = 0.3462507E+00-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.1095


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.790443    1.065048
  FORCE total and by dimension   18.447171    2.555583
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.832970  see above
  kinetic energy EKIN   =        12.560364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.272606 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2603: real time      0.2925
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135936.39 KBytes
  max/ min on nodes  :       6996.32       4282.26

    ORTHCH:  cpu time      0.2857: real time      0.2880
     LOOP+:  cpu time     13.7719: real time     13.9437


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time      3.7898: real time      3.8223
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0733: real time      0.0737
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.9515: real time      3.9855

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3485148E-01  (-0.3030457E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9099609 magnetization 

  free energy =  -0.181086779885E+04  energy without entropy=  -0.181086779885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0708
    SETDIJ:  cpu time      0.0197: real time      0.0198
    EDDIAG:  cpu time      0.2928: real time      0.2953
  RMM-DIIS:  cpu time      1.4618: real time      1.4745
    ORTHCH:  cpu time      0.0695: real time      0.0700
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9873: real time      2.0080

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1604389E-02  (-0.1693903E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9103590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6273
  0.6273

  free energy =  -0.181086940324E+04  energy without entropy=  -0.181086940324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2889: real time      0.2912
  RMM-DIIS:  cpu time      1.7284: real time      1.7440
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0752: real time      0.0757
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2503: real time      2.2699

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4483608E-03  (-0.4482200E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9105784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6692
  0.6692  0.6692

  free energy =  -0.181086985160E+04  energy without entropy=  -0.181086985160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0663
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2877: real time      0.2901
  RMM-DIIS:  cpu time      1.2090: real time      1.2199
    ORTHCH:  cpu time      0.0717: real time      0.0721
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6536: real time      1.6682

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2635792E-04  (-0.4316014E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9105784 magnetization 

  free energy =  -0.181086987796E+04  energy without entropy=  -0.181086987796E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0747
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.8284: real time      0.8344
    FORCOR:  cpu time      0.1244: real time      0.1251
    FORHAR:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0019: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.86987796 eV

  energy  without entropy=    -1810.86987796  energy(sigma->0) =    -1810.86987796
 
 d Force = 0.3664166E-01[-0.214E-01, 0.947E-01]  d Energy = 0.3690754E-01-0.266E-03
 d Force = 0.3448579E+00[ 0.746E-01, 0.615E+00]  d Ewald  = 0.3449848E+00-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.861419    1.063103
  FORCE total and by dimension   18.413490    2.629850
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.869878  see above
  kinetic energy EKIN   =        12.596980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.272898 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2766: real time      0.3158
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135942.91 KBytes
  max/ min on nodes  :       6994.41       4284.45

    ORTHCH:  cpu time      0.2860: real time      0.2882
     LOOP+:  cpu time     11.6880: real time     11.8307


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6979: real time      3.7288
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0760: real time      0.0765
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.8622: real time      3.8946

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2996196E-01  (-0.2827078E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9097460 magnetization 

  free energy =  -0.181089981356E+04  energy without entropy=  -0.181089981356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0682
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.2928: real time      0.2950
  RMM-DIIS:  cpu time      1.4645: real time      1.4771
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9917: real time      2.0091

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1512489E-02  (-0.1621971E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9098688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.181090132605E+04  energy without entropy=  -0.181090132605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0884
    SETDIJ:  cpu time      0.0193: real time      0.0193
    EDDIAG:  cpu time      0.2841: real time      0.2865
  RMM-DIIS:  cpu time      1.7441: real time      1.7597
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2834: real time      2.3031

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4129910E-03  (-0.4111466E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9098517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7008
  0.7008  0.7008

  free energy =  -0.181090173904E+04  energy without entropy=  -0.181090173904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2838: real time      0.2863
  RMM-DIIS:  cpu time      1.2717: real time      1.2831
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7122: real time      1.7273

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1982632E-04  (-0.4237631E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9098517 magnetization 

  free energy =  -0.181090175887E+04  energy without entropy=  -0.181090175887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0745
    FORLOC:  cpu time      0.0476: real time      0.0477
    FORNL :  cpu time      0.7985: real time      0.8045
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0614: real time      0.0617
    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  =     -1810.90175887 eV

  energy  without entropy=    -1810.90175887  energy(sigma->0) =    -1810.90175887
 
 d Force = 0.3166476E-01[-0.268E-01, 0.901E-01]  d Energy = 0.3188091E-01-0.216E-03
 d Force = 0.3453974E+00[ 0.761E-01, 0.615E+00]  d Ewald  = 0.3455118E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.914102    1.061523
  FORCE total and by dimension   18.386110    2.686091
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.901759  see above
  kinetic energy EKIN   =        12.628633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.273126 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2533: real time      0.2936
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135941.16 KBytes
  max/ min on nodes  :       6992.16       4285.32

    ORTHCH:  cpu time      0.2823: real time      0.2848
     LOOP+:  cpu time     11.6246: real time     11.7649


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0681
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.6547: real time      3.6859
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8195: real time      3.8524

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2415746E-01  (-0.2627116E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9088611 magnetization 

  free energy =  -0.181092589650E+04  energy without entropy=  -0.181092589650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2909: real time      0.2933
  RMM-DIIS:  cpu time      1.5268: real time      1.5412
    ORTHCH:  cpu time      0.1016: real time      0.1063
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0755: real time      0.0761
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0828: real time      2.1055

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1712938E-02  (-0.1828490E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9091983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6114
  0.6114

  free energy =  -0.181092760944E+04  energy without entropy=  -0.181092760944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0880
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2899: real time      0.2923
  RMM-DIIS:  cpu time      1.7794: real time      1.7950
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0734: real time      0.0738
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3221: real time      2.3419

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4918478E-03  (-0.4937411E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9093364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  0.7535  0.7535

  free energy =  -0.181092810129E+04  energy without entropy=  -0.181092810129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0799
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2913: real time      0.2944
  RMM-DIIS:  cpu time      1.2210: real time      1.2320
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6830: real time      1.6984

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2476867E-04  (-0.4703046E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9093364 magnetization 

  free energy =  -0.181092812606E+04  energy without entropy=  -0.181092812606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0473: real time      0.0476
    FORNL :  cpu time      0.7959: real time      0.8018
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0610: real time      0.0613
    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  =     -1810.92812606 eV

  energy  without entropy=    -1810.92812606  energy(sigma->0) =    -1810.92812606
 
 d Force = 0.2604881E-01[-0.326E-01, 0.847E-01]  d Energy = 0.2636719E-01-0.318E-03
 d Force = 0.3476333E+00[ 0.794E-01, 0.616E+00]  d Ewald  = 0.3477389E+00-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.948788    1.060546
  FORCE total and by dimension   18.369188    2.724775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.928126  see above
  kinetic energy EKIN   =        12.654685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.273441 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2608: real time      0.2710
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135933.35 KBytes
  max/ min on nodes  :       6993.53       4284.57

    ORTHCH:  cpu time      0.2817: real time      0.2839
     LOOP+:  cpu time     11.7002: real time     11.8167


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0686
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time      3.6680: real time      3.6988
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0872: real time      0.0876
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      3.8486: real time      3.8808

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1815391E-01  (-0.3361993E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9088076 magnetization 

  free energy =  -0.181094625520E+04  energy without entropy=  -0.181094625520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0966: real time      0.0974
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2929: real time      0.2954
  RMM-DIIS:  cpu time      1.5123: real time      1.5253
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0680: real time      2.0852

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711100E-02  (-0.1815264E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9088014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6934
  0.6934

  free energy =  -0.181094796630E+04  energy without entropy=  -0.181094796630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0664
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.7244: real time      1.7400
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2385: real time      2.2583

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4845094E-03  (-0.4780873E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9087332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7212
  0.7212  0.7212

  free energy =  -0.181094845081E+04  energy without entropy=  -0.181094845081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.2369: real time      1.2480
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6752: real time      1.6898

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.2809131E-04  (-0.4703999E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9087332 magnetization 

  free energy =  -0.181094847890E+04  energy without entropy=  -0.181094847890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0741: real time      0.0747
    FORLOC:  cpu time      0.0475: real time      0.0476
    FORNL :  cpu time      0.7973: real time      0.8034
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0607: real time      0.0609
    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  =     -1810.94847890 eV

  energy  without entropy=    -1810.94847890  energy(sigma->0) =    -1810.94847890
 
 d Force = 0.2010870E-01[-0.387E-01, 0.789E-01]  d Energy = 0.2035284E-01-0.244E-03
 d Force = 0.3510588E+00[ 0.838E-01, 0.618E+00]  d Ewald  = 0.3511515E+00-0.927E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     2.957893    1.059803
  FORCE total and by dimension   18.356326    2.739341
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.948479  see above
  kinetic energy EKIN   =        12.674804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.273675 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2654: real time      0.3037
    FEWALD:  cpu time      0.0101: real time      0.0101

 real space projection operators:
  total allocation   :     135937.22 KBytes
  max/ min on nodes  :       6991.80       4285.85

    ORTHCH:  cpu time      0.2838: real time      0.2860
     LOOP+:  cpu time     11.6180: real time     11.7554


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.9629: real time      3.9961
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0772
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1271: real time      4.1617

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1204309E-01  (-0.2852473E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9077695 magnetization 

  free energy =  -0.181096049389E+04  energy without entropy=  -0.181096049389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0805
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2920: real time      0.2944
  RMM-DIIS:  cpu time      1.4686: real time      1.4814
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0073: real time      2.0242

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1754411E-02  (-0.1809956E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9080777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.181096224831E+04  energy without entropy=  -0.181096224831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2820: real time      0.2844
  RMM-DIIS:  cpu time      1.7359: real time      1.7510
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0752: real time      0.0756
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2535: real time      2.2729

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4871873E-03  (-0.4836873E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9081844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158  0.6158

  free energy =  -0.181096273549E+04  energy without entropy=  -0.181096273549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0658
    SETDIJ:  cpu time      0.0195: real time      0.0196
    EDDIAG:  cpu time      0.2823: real time      0.2846
  RMM-DIIS:  cpu time      1.2061: real time      1.2172
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6440: real time      1.6590

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.3556006E-04  (-0.4497244E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9081844 magnetization 

  free energy =  -0.181096277105E+04  energy without entropy=  -0.181096277105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.7957: real time      0.8015
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.96277105 eV

  energy  without entropy=    -1810.96277105  energy(sigma->0) =    -1810.96277105
 
 d Force = 0.1406194E-01[-0.447E-01, 0.729E-01]  d Energy = 0.1429216E-01-0.230E-03
 d Force = 0.3548484E+00[ 0.885E-01, 0.621E+00]  d Ewald  = 0.3549331E+00-0.847E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0928


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.943952    1.059682
  FORCE total and by dimension   18.354223    2.730154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.962771  see above
  kinetic energy EKIN   =        12.688884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.273887 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2537: real time      0.2926
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135939.70 KBytes
  max/ min on nodes  :       6989.41       4287.20

    ORTHCH:  cpu time      0.3159: real time      0.3182
     LOOP+:  cpu time     11.8376: real time     11.9777


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0670
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time      3.7168: real time      3.7529
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.8799: real time      3.9175

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6224429E-02  (-0.2785908E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9074460 magnetization 

  free energy =  -0.181096895992E+04  energy without entropy=  -0.181096895992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2920: real time      0.2943
  RMM-DIIS:  cpu time      1.4744: real time      1.4877
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0735: real time      0.0740
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9997: real time      2.0170

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1673714E-02  (-0.1745209E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9075591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.181097063364E+04  energy without entropy=  -0.181097063364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0700
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2912: real time      0.2935
  RMM-DIIS:  cpu time      1.7360: real time      1.7513
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2598: real time      2.2829

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4720747E-03  (-0.4695168E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9075325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6145  0.6145

  free energy =  -0.181097110571E+04  energy without entropy=  -0.181097110571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2897: real time      0.2920
  RMM-DIIS:  cpu time      1.2132: real time      1.2242
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6595: real time      1.6742

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3102882E-04  (-0.4390712E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9075325 magnetization 

  free energy =  -0.181097113674E+04  energy without entropy=  -0.181097113674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0749
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.7933: real time      0.7991
    FORCOR:  cpu time      0.1244: real time      0.1249
    FORHAR:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.97113674 eV

  energy  without entropy=    -1810.97113674  energy(sigma->0) =    -1810.97113674
 
 d Force = 0.8108903E-02[-0.507E-01, 0.669E-01]  d Energy = 0.8365687E-02-0.257E-03
 d Force = 0.3580377E+00[ 0.925E-01, 0.624E+00]  d Ewald  = 0.3581156E+00-0.779E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.905245    1.059901
  FORCE total and by dimension   18.358031    2.697469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.971137  see above
  kinetic energy EKIN   =        12.697015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.274122 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2637: real time      0.2736
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135940.33 KBytes
  max/ min on nodes  :       6990.80       4285.45

    ORTHCH:  cpu time      0.2832: real time      0.2856
     LOOP+:  cpu time     11.5796: real time     11.6973


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0892
    SETDIJ:  cpu time      0.0284: real time      0.0285
     EDDAV:  cpu time      3.6349: real time      3.6650
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0756: real time      0.0761
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8298: real time      3.8615

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3902263E-03  (-0.2670160E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9069012 magnetization 

  free energy =  -0.181097149594E+04  energy without entropy=  -0.181097149594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2893: real time      0.2915
  RMM-DIIS:  cpu time      1.4628: real time      1.4751
    ORTHCH:  cpu time      0.0825: real time      0.0830
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9963: real time      2.0126

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1583236E-02  (-0.1672016E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9071160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6132
  0.6132

  free energy =  -0.181097307917E+04  energy without entropy=  -0.181097307917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0685
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2827: real time      0.2849
  RMM-DIIS:  cpu time      1.7271: real time      1.7422
    ORTHCH:  cpu time      0.0721: real time      0.0725
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2451: real time      2.2647

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4380420E-03  (-0.4392435E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9072327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.6715  0.6715

  free energy =  -0.181097351722E+04  energy without entropy=  -0.181097351722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0909
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2827: real time      0.2849
  RMM-DIIS:  cpu time      1.2134: real time      1.2240
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6768: real time      1.6908

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2470535E-04  (-0.4229363E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9072327 magnetization 

  free energy =  -0.181097354192E+04  energy without entropy=  -0.181097354192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.8626: real time      0.8685
    FORCOR:  cpu time      0.1240: real time      0.1247
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1810.97354192 eV

  energy  without entropy=    -1810.97354192  energy(sigma->0) =    -1810.97354192
 
 d Force = 0.2186178E-02[-0.567E-01, 0.611E-01]  d Energy = 0.2405181E-02-0.219E-03
 d Force = 0.3596741E+00[ 0.948E-01, 0.625E+00]  d Ewald  = 0.3597526E+00-0.785E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.1109


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.940547    1.060481
  FORCE total and by dimension   18.368070    2.700610
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.973542  see above
  kinetic energy EKIN   =        12.699225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.274317 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2562: real time      0.2878
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135934.84 KBytes
  max/ min on nodes  :       6990.79       4286.30

    ORTHCH:  cpu time      0.2825: real time      0.2846
     LOOP+:  cpu time     11.5917: real time     11.7353


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6621: real time      3.6921
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8269: real time      3.8584

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5217787E-02  (-0.2501211E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9070448 magnetization 

  free energy =  -0.181096829943E+04  energy without entropy=  -0.181096829943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2916: real time      0.2941
  RMM-DIIS:  cpu time      1.4630: real time      1.4756
    ORTHCH:  cpu time      0.0707: real time      0.0711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9888: real time      2.0056

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1408125E-02  (-0.1518078E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9069226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277

  free energy =  -0.181096970755E+04  energy without entropy=  -0.181096970755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2890: real time      0.2913
  RMM-DIIS:  cpu time      1.7588: real time      1.7741
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2808: real time      2.3001

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3890411E-03  (-0.3914640E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9068074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7273
  0.7273  0.7273

  free energy =  -0.181097009659E+04  energy without entropy=  -0.181097009659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0878
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2899: real time      0.2922
  RMM-DIIS:  cpu time      1.2313: real time      1.2418
    ORTHCH:  cpu time      0.0698: real time      0.0702
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6989: real time      1.7129

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.1598694E-04  (-0.4031579E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9068074 magnetization 

  free energy =  -0.181097011258E+04  energy without entropy=  -0.181097011258E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7952: real time      0.8010
    FORCOR:  cpu time      0.1241: real time      0.1246
    FORHAR:  cpu time      0.0599: real time      0.0601
    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  =     -1810.97011258 eV

  energy  without entropy=    -1810.97011258  energy(sigma->0) =    -1810.97011258
 
 d Force =-0.3674252E-02[-0.626E-01, 0.553E-01]  d Energy =-0.3429340E-02-0.245E-03
 d Force = 0.3589869E+00[ 0.948E-01, 0.623E+00]  d Ewald  = 0.3590495E+00-0.626E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.1057


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.979466    1.061444
  FORCE total and by dimension   18.384744    2.739126
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.970113  see above
  kinetic energy EKIN   =        12.695574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.274538 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2581: real time      0.3086
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135924.85 KBytes
  max/ min on nodes  :       6991.16       4288.07

    ORTHCH:  cpu time      0.2842: real time      0.2864
     LOOP+:  cpu time     11.5728: real time     11.7404


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.6219: real time      3.6518
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.7878: real time      3.8190

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1104413E-01  (-0.1765783E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9062385 magnetization 

  free energy =  -0.181095905247E+04  energy without entropy=  -0.181095905247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2930: real time      0.2953
  RMM-DIIS:  cpu time      1.5199: real time      1.5337
    ORTHCH:  cpu time      0.0708: real time      0.0712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0748: real time      0.0752
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0463: real time      2.0642

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.1382569E-02  (-0.1495929E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9064901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6146
  0.6146

  free energy =  -0.181096043504E+04  energy without entropy=  -0.181096043504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2826: real time      0.2849
  RMM-DIIS:  cpu time      1.8290: real time      1.8440
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0741: real time      0.0746
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3451: real time      2.3642

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3970521E-03  (-0.4038128E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9066016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  0.7485  0.7485

  free energy =  -0.181096083209E+04  energy without entropy=  -0.181096083209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2856: real time      0.2878
  RMM-DIIS:  cpu time      1.1712: real time      1.1818
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6128: real time      1.6270

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1650008E-04  (-0.3919265E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9066016 magnetization 

  free energy =  -0.181096084859E+04  energy without entropy=  -0.181096084859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0741
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7940: real time      0.7997
    FORCOR:  cpu time      0.1233: real time      0.1239
    FORHAR:  cpu time      0.0605: real time      0.0608
    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  =     -1810.96084859 eV

  energy  without entropy=    -1810.96084859  energy(sigma->0) =    -1810.96084859
 
 d Force =-0.9462054E-02[-0.685E-01, 0.496E-01]  d Energy =-0.9263993E-02-0.198E-03
 d Force = 0.3553762E+00[ 0.919E-01, 0.619E+00]  d Ewald  = 0.3554211E+00-0.449E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     2.962229    1.062735
  FORCE total and by dimension   18.407114    2.758925
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.960849  see above
  kinetic energy EKIN   =        12.686137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.274712 eV

  maximum distance moved by ions :      0.76E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   327.518
 mean temperature <T/S>/<1/S>  :   327.518

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2633: real time      0.3054
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135929.62 KBytes
  max/ min on nodes  :       6992.29       4288.00

    ORTHCH:  cpu time      0.2832: real time      0.2854
     LOOP+:  cpu time     11.5716: real time     11.7108


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      3.7496: real time      3.7798
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0755: real time      0.0759
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.9161: real time      3.9479

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1665771E-01  (-0.2431416E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9063968 magnetization 

  free energy =  -0.181094417437E+04  energy without entropy=  -0.181094417437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0684
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2909: real time      0.2932
  RMM-DIIS:  cpu time      1.5285: real time      1.5414
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0757: real time      0.0762
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0551: real time      2.0720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1348303E-02  (-0.1450833E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9064702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134

  free energy =  -0.181094552268E+04  energy without entropy=  -0.181094552268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0191
    EDDIAG:  cpu time      0.2848: real time      0.2870
  RMM-DIIS:  cpu time      1.7302: real time      1.7454
    ORTHCH:  cpu time      0.0701: real time      0.0706
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2483: real time      2.2675

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3869682E-03  (-0.3862743E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9064473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  0.7180  0.7180

  free energy =  -0.181094590965E+04  energy without entropy=  -0.181094590965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0191: real time      0.0193
    EDDIAG:  cpu time      0.2814: real time      0.2847
  RMM-DIIS:  cpu time      1.1665: real time      1.1768
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6051: real time      1.6199

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.1862346E-04  (-0.3744150E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9064473 magnetization 

  free energy =  -0.181094592827E+04  energy without entropy=  -0.181094592827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0751
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.7961: real time      0.8018
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0604: real time      0.0606
    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  =     -1810.94592827 eV

  energy  without entropy=    -1810.94592827  energy(sigma->0) =    -1810.94592827
 
 d Force =-0.1515724E-01[-0.742E-01, 0.439E-01]  d Energy =-0.1492032E-01-0.237E-03
 d Force = 0.3487161E+00[ 0.862E-01, 0.611E+00]  d Ewald  = 0.3487583E+00-0.421E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: 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     2.891060    1.064323
  FORCE total and by dimension   18.434616    2.758353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.945928  see above
  kinetic energy EKIN   =        12.671006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.274922 eV

  maximum distance moved by ions :      0.76E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2527: real time      0.2885
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135933.76 KBytes
  max/ min on nodes  :       6989.90       4289.39

    ORTHCH:  cpu time      0.2853: real time      0.2876
     LOOP+:  cpu time     11.6014: real time     11.7344


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0682
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time      3.9185: real time      3.9909
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0875: real time      0.0880
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0967: real time      4.1707

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2226127E-01  (-0.2404599E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9064710 magnetization 

  free energy =  -0.181092364837E+04  energy without entropy=  -0.181092364837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2901: real time      0.2924
  RMM-DIIS:  cpu time      1.4611: real time      1.4740
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0741: real time      0.0745
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9845: real time      2.0013

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1414612E-02  (-0.1476242E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9065236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881

  free energy =  -0.181092506299E+04  energy without entropy=  -0.181092506299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.2817: real time      0.2839
  RMM-DIIS:  cpu time      1.7268: real time      1.7418
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2413: real time      2.2601

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3875952E-03  (-0.3895826E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9065618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6430
  0.6430  0.6430

  free energy =  -0.181092545058E+04  energy without entropy=  -0.181092545058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0719
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.1676: real time      1.1780
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6255

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.2515801E-04  (-0.3684864E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9065618 magnetization 

  free energy =  -0.181092547574E+04  energy without entropy=  -0.181092547574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0738: real time      0.0742
    FORLOC:  cpu time      0.0472: real time      0.0475
    FORNL :  cpu time      0.7918: real time      0.7978
    FORCOR:  cpu time      0.1232: real time      0.1238
    FORHAR:  cpu time      0.0606: real time      0.0613
    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  =     -1810.92547574 eV

  energy  without entropy=    -1810.92547574  energy(sigma->0) =    -1810.92547574
 
 d Force =-0.2070176E-01[-0.798E-01, 0.384E-01]  d Energy =-0.2045253E-01-0.249E-03
 d Force = 0.3393998E+00[ 0.782E-01, 0.601E+00]  d Ewald  = 0.3394321E+00-0.323E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.793724    1.066510
  FORCE total and by dimension   18.472490    2.736567
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.925476  see above
  kinetic energy EKIN   =        12.650343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.275133 eV

  maximum distance moved by ions :      0.76E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2569: real time      0.2706
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135922.96 KBytes
  max/ min on nodes  :       6988.41       4288.84

    ORTHCH:  cpu time      0.2845: real time      0.2869
     LOOP+:  cpu time     11.7010: real time     11.8578


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0670
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time      3.7515: real time      3.7826
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0765: real time      0.0771
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9163: real time      3.9490

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2776248E-01  (-0.2615113E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9067097 magnetization 

  free energy =  -0.181089768810E+04  energy without entropy=  -0.181089768810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2900: real time      0.2923
  RMM-DIIS:  cpu time      1.5259: real time      1.5390
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0743: real time      0.0748
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0495: real time      2.0670

 eigenvalue-minimisations  :  1538
 total energy-change (2. order) :-0.1723280E-02  (-0.1794587E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9066963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  0.6416

  free energy =  -0.181089941138E+04  energy without entropy=  -0.181089941138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2833: real time      0.2856
  RMM-DIIS:  cpu time      1.7413: real time      1.7566
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2565: real time      2.2758

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4643142E-03  (-0.4694448E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9066697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  0.6108  0.6108

  free energy =  -0.181089987569E+04  energy without entropy=  -0.181089987569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0667
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2852: real time      0.2876
  RMM-DIIS:  cpu time      1.2261: real time      1.2370
    ORTHCH:  cpu time      0.0949: real time      0.0955
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6922: real time      1.7074

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2939737E-04  (-0.4279889E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9066697 magnetization 

  free energy =  -0.181089990509E+04  energy without entropy=  -0.181089990509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0919: real time      0.0923
    FORLOC:  cpu time      0.0601: real time      0.0604
    FORNL :  cpu time      0.8301: real time      0.8362
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.89990509 eV

  energy  without entropy=    -1810.89990509  energy(sigma->0) =    -1810.89990509
 
 d Force =-0.2579675E-01[-0.847E-01, 0.331E-01]  d Energy =-0.2557065E-01-0.226E-03
 d Force = 0.3283718E+00[ 0.690E-01, 0.588E+00]  d Ewald  = 0.3283894E+00-0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.757941    1.069294
  FORCE total and by dimension   18.520717    2.690046
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.899905  see above
  kinetic energy EKIN   =        12.624597
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.275308 eV

  maximum distance moved by ions :      0.76E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3668: real time      0.3772
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135915.27 KBytes
  max/ min on nodes  :       6986.85       4292.50

    ORTHCH:  cpu time      0.2829: real time      0.2852
     LOOP+:  cpu time     11.8897: real time     11.9993


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0671
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.8878: real time      3.9253
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0758: real time      0.0762
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0513: real time      4.0904

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3204587E-01  (-0.3549162E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9068876 magnetization 

  free energy =  -0.181086782982E+04  energy without entropy=  -0.181086782982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2910: real time      0.2934
  RMM-DIIS:  cpu time      1.4560: real time      1.4684
    ORTHCH:  cpu time      0.0708: real time      0.0713
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0749: real time      0.0753
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9808: real time      1.9974

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665027E-02  (-0.1744155E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9068817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5890
  0.5890

  free energy =  -0.181086949485E+04  energy without entropy=  -0.181086949485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2811: real time      0.2832
  RMM-DIIS:  cpu time      1.7374: real time      1.7631
    ORTHCH:  cpu time      0.0733: real time      0.0738
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2538: real time      2.2833

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4305127E-03  (-0.4312697E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9068602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373  0.6373

  free energy =  -0.181086992536E+04  energy without entropy=  -0.181086992536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0188: real time      0.0189
    EDDIAG:  cpu time      0.2820: real time      0.2843
  RMM-DIIS:  cpu time      1.2197: real time      1.2307
    ORTHCH:  cpu time      0.1097: real time      0.1104
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6971: real time      1.7119

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2515970E-04  (-0.4502176E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9068602 magnetization 

  free energy =  -0.181086995052E+04  energy without entropy=  -0.181086995052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0734: real time      0.0738
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7941: real time      0.7997
    FORCOR:  cpu time      0.1243: real time      0.1249
    FORHAR:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0001: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.86995052 eV

  energy  without entropy=    -1810.86995052  energy(sigma->0) =    -1810.86995052
 
 d Force =-0.3016439E-01[-0.890E-01, 0.286E-01]  d Energy =-0.2995457E-01-0.210E-03
 d Force = 0.3169336E+00[ 0.598E-01, 0.574E+00]  d Ewald  = 0.3169337E+00-0.805E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.701832    1.072716
  FORCE total and by dimension   18.579992    2.621353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.869951  see above
  kinetic energy EKIN   =        12.594500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.275451 eV

  maximum distance moved by ions :      0.75E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2533: real time      0.2968
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135924.18 KBytes
  max/ min on nodes  :       6986.27       4293.39

    ORTHCH:  cpu time      0.2832: real time      0.2855
     LOOP+:  cpu time     12.0414: real time     12.2009


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0685
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6619: real time      3.6922
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0759: real time      0.0764
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8270: real time      3.8588

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3545546E-01  (-0.2531169E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9072968 magnetization 

  free energy =  -0.181083446990E+04  energy without entropy=  -0.181083446990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0675
    SETDIJ:  cpu time      0.0190: real time      0.0191
    EDDIAG:  cpu time      0.2915: real time      0.2937
  RMM-DIIS:  cpu time      1.5284: real time      1.5414
    ORTHCH:  cpu time      0.0697: real time      0.0702
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0748: real time      0.0753
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0533: real time      2.0703

 eigenvalue-minimisations  :  1535
 total energy-change (2. order) :-0.1650749E-02  (-0.1771914E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9073091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5736
  0.5736

  free energy =  -0.181083612065E+04  energy without entropy=  -0.181083612065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0844
    SETDIJ:  cpu time      0.0315: real time      0.0316
    EDDIAG:  cpu time      0.3000: real time      0.3029
  RMM-DIIS:  cpu time      1.7645: real time      1.7793
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0742: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3249: real time      2.3467

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4693324E-03  (-0.4774523E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9072595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  0.7648  0.7648

  free energy =  -0.181083658998E+04  energy without entropy=  -0.181083658998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0667
    SETDIJ:  cpu time      0.0193: real time      0.0194
    EDDIAG:  cpu time      0.2805: real time      0.2828
  RMM-DIIS:  cpu time      1.2205: real time      1.2315
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6574: real time      1.6720

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.1677400E-04  (-0.4619189E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9072595 magnetization 

  free energy =  -0.181083660675E+04  energy without entropy=  -0.181083660675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0742
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7969: real time      0.8027
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.83660675 eV

  energy  without entropy=    -1810.83660675  energy(sigma->0) =    -1810.83660675
 
 d Force =-0.3354625E-01[-0.920E-01, 0.249E-01]  d Energy =-0.3334377E-01-0.202E-03
 d Force = 0.3065885E+00[ 0.522E-01, 0.561E+00]  d Ewald  = 0.3065750E+00 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0952


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.620039    1.076661
  FORCE total and by dimension   18.648322    2.525188
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.836607  see above
  kinetic energy EKIN   =        12.561032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.275575 eV

  maximum distance moved by ions :      0.76E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2530: real time      0.2955
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135927.66 KBytes
  max/ min on nodes  :       6986.89       4295.41

    ORTHCH:  cpu time      0.2849: real time      0.2872
     LOOP+:  cpu time     11.6396: real time     11.7822


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0681
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.7024: real time      3.7338
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0736: real time      0.0741
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8651: real time      3.8979

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3755793E-01  (-0.3009826E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9077628 magnetization 

  free energy =  -0.181079903205E+04  energy without entropy=  -0.181079903205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1250: real time      0.1261
    SETDIJ:  cpu time      0.0247: real time      0.0249
    EDDIAG:  cpu time      0.2981: real time      0.3005
  RMM-DIIS:  cpu time      1.5351: real time      1.5478
    ORTHCH:  cpu time      0.0709: real time      0.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0739: real time      0.0744
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1306: real time      2.1478

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1578703E-02  (-0.1718937E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9078458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  0.7210

  free energy =  -0.181080061076E+04  energy without entropy=  -0.181080061076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2850: real time      0.2873
  RMM-DIIS:  cpu time      1.7286: real time      1.7439
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0733: real time      0.0740
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2455: real time      2.2649

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4421821E-03  (-0.4400106E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9078814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  0.7755  0.7755

  free energy =  -0.181080105294E+04  energy without entropy=  -0.181080105294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0674
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2814: real time      0.2837
  RMM-DIIS:  cpu time      1.2207: real time      1.2319
    ORTHCH:  cpu time      0.0703: real time      0.0709
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6591: real time      1.6739

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2109734E-04  (-0.4555795E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9078814 magnetization 

  free energy =  -0.181080107404E+04  energy without entropy=  -0.181080107404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0744
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7937: real time      0.7993
    FORCOR:  cpu time      0.1237: real time      0.1244
    FORHAR:  cpu time      0.0603: real time      0.0606
    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  =     -1810.80107404 eV

  energy  without entropy=    -1810.80107404  energy(sigma->0) =    -1810.80107404
 
 d Force =-0.3570850E-01[-0.939E-01, 0.225E-01]  d Energy =-0.3553272E-01-0.176E-03
 d Force = 0.2986645E+00[ 0.474E-01, 0.550E+00]  d Ewald  = 0.2986401E+00 0.245E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0931


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.557398    1.081195
  FORCE total and by dimension   18.726844    2.404456
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.801074  see above
  kinetic energy EKIN   =        12.525413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.275661 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2560: real time      0.2963
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135925.84 KBytes
  max/ min on nodes  :       6986.04       4296.85

    ORTHCH:  cpu time      0.2880: real time      0.2901
     LOOP+:  cpu time     11.6780: real time     11.8173


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0682
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.6964: real time      3.7413
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0743: real time      0.0747
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8594: real time      3.9057

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3791027E-01  (-0.1647303E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9085808 magnetization 

  free energy =  -0.181076314267E+04  energy without entropy=  -0.181076314267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3485: real time      0.3562
  RMM-DIIS:  cpu time      1.4714: real time      1.4865
    ORTHCH:  cpu time      0.0700: real time      0.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0525: real time      2.0770

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1263040E-02  (-0.1312701E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9085992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709

  free energy =  -0.181076440571E+04  energy without entropy=  -0.181076440571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2828: real time      0.2851
  RMM-DIIS:  cpu time      1.7274: real time      1.7424
    ORTHCH:  cpu time      0.0706: real time      0.0711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0734: real time      0.0738
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2422: real time      2.2613

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3436659E-03  (-0.3486074E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9086104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149  0.6149

  free energy =  -0.181076474938E+04  energy without entropy=  -0.181076474938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0675
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2829: real time      0.2852
  RMM-DIIS:  cpu time      1.1765: real time      1.1870
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6163: real time      1.6303

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.2395055E-04  (-0.3482129E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9086104 magnetization 

  free energy =  -0.181076477333E+04  energy without entropy=  -0.181076477333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0752
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.7931: real time      0.7993
    FORCOR:  cpu time      0.1233: real time      0.1240
    FORHAR:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.76477333 eV

  energy  without entropy=    -1810.76477333  energy(sigma->0) =    -1810.76477333
 
 d Force =-0.3648757E-01[-0.943E-01, 0.213E-01]  d Energy =-0.3630071E-01-0.187E-03
 d Force = 0.2941197E+00[ 0.463E-01, 0.542E+00]  d Ewald  = 0.2940741E+00 0.456E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.604322    1.086058
  FORCE total and by dimension   18.811081    2.259268
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.764773  see above
  kinetic energy EKIN   =        12.489020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.275754 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2618: real time      0.2719
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135927.50 KBytes
  max/ min on nodes  :       6987.18       4297.95

    ORTHCH:  cpu time      0.2866: real time      0.2890
     LOOP+:  cpu time     11.5619: real time     11.6934


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time      3.6973: real time      3.7282
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8599: real time      3.8922

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3706076E-01  (-0.1856018E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9094383 magnetization 

  free energy =  -0.181072768862E+04  energy without entropy=  -0.181072768862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0668
    SETDIJ:  cpu time      0.0192: real time      0.0193
    EDDIAG:  cpu time      0.2919: real time      0.2942
  RMM-DIIS:  cpu time      1.5037: real time      1.5167
    ORTHCH:  cpu time      0.0705: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0744: real time      0.0748
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0286: real time      2.0457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1270324E-02  (-0.1341137E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9094547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  0.6918

  free energy =  -0.181072895894E+04  energy without entropy=  -0.181072895894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2818: real time      0.2841
  RMM-DIIS:  cpu time      1.7352: real time      1.7502
    ORTHCH:  cpu time      0.0712: real time      0.0717
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2511: real time      2.2701

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3470414E-03  (-0.3512237E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9095046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452  0.6452

  free energy =  -0.181072930598E+04  energy without entropy=  -0.181072930598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0191: real time      0.0192
    EDDIAG:  cpu time      0.2832: real time      0.2861
  RMM-DIIS:  cpu time      1.1854: real time      1.1960
    ORTHCH:  cpu time      0.0704: real time      0.0708
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6255: real time      1.6404

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2035731E-04  (-0.3524591E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9095046 magnetization 

  free energy =  -0.181072932634E+04  energy without entropy=  -0.181072932634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0748
    FORLOC:  cpu time      0.0473: real time      0.0475
    FORNL :  cpu time      0.8172: real time      0.8230
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0603: real time      0.0605
    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  =     -1810.72932634 eV

  energy  without entropy=    -1810.72932634  energy(sigma->0) =    -1810.72932634
 
 d Force =-0.3566031E-01[-0.930E-01, 0.217E-01]  d Energy =-0.3544699E-01-0.213E-03
 d Force = 0.2934940E+00[ 0.492E-01, 0.538E+00]  d Ewald  = 0.2934433E+00 0.507E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0939


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.644322    1.090749
  FORCE total and by dimension   18.892326    2.144014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.729326  see above
  kinetic energy EKIN   =        12.453446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.275880 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2570: real time      0.2682
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135927.94 KBytes
  max/ min on nodes  :       6986.38       4299.42

    ORTHCH:  cpu time      0.2822: real time      0.2845
     LOOP+:  cpu time     11.5765: real time     11.6875


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0661
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time      3.8051: real time      3.8361
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9676: real time      4.0000

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3497330E-01  (-0.2102866E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9102353 magnetization 

  free energy =  -0.181069433268E+04  energy without entropy=  -0.181069433268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0891
    SETDIJ:  cpu time      0.0200: real time      0.0200
    EDDIAG:  cpu time      0.2933: real time      0.2956
  RMM-DIIS:  cpu time      1.4663: real time      1.4792
    ORTHCH:  cpu time      0.0700: real time      0.0705
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0157: real time      2.0327

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1485043E-02  (-0.1563299E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9102828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  0.6049

  free energy =  -0.181069581772E+04  energy without entropy=  -0.181069581772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.2824: real time      0.2848
  RMM-DIIS:  cpu time      1.7312: real time      1.7463
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0740: real time      0.0745
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2462: real time      2.2653

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4156431E-03  (-0.4238056E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9103110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6100
  0.6100  0.6100

  free energy =  -0.181069623337E+04  energy without entropy=  -0.181069623337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0973
    SETDIJ:  cpu time      0.0162: real time      0.0285
    EDDIAG:  cpu time      0.3060: real time      0.3268
  RMM-DIIS:  cpu time      1.2290: real time      1.2400
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7134: real time      1.7646

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2170225E-04  (-0.3969263E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9103110 magnetization 

  free energy =  -0.181069625507E+04  energy without entropy=  -0.181069625507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0735: real time      0.0740
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.8362: real time      0.8471
    FORCOR:  cpu time      0.1354: real time      0.1384
    FORHAR:  cpu time      0.0601: real time      0.0604
    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  =     -1810.69625507 eV

  energy  without entropy=    -1810.69625507  energy(sigma->0) =    -1810.69625507
 
 d Force =-0.3325013E-01[-0.902E-01, 0.237E-01]  d Energy =-0.3307127E-01-0.179E-03
 d Force = 0.2963788E+00[ 0.556E-01, 0.537E+00]  d Ewald  = 0.2963151E+00 0.638E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.678668    1.095416
  FORCE total and by dimension   18.973167    2.130070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.696255  see above
  kinetic energy EKIN   =        12.420273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.275982 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2561: real time      0.2929
    FEWALD:  cpu time      0.0106: real time      0.0107

 real space projection operators:
  total allocation   :     135936.40 KBytes
  max/ min on nodes  :       6983.51       4300.36

    ORTHCH:  cpu time      0.2829: real time      0.2852
     LOOP+:  cpu time     11.7690: real time     11.9482


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time      3.7238: real time      3.7558
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8857: real time      3.9193

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3095628E-01  (-0.2632036E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9108191 magnetization 

  free energy =  -0.181066527709E+04  energy without entropy=  -0.181066527709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0884
    SETDIJ:  cpu time      0.0192: real time      0.0192
    EDDIAG:  cpu time      0.2959: real time      0.2983
  RMM-DIIS:  cpu time      1.4549: real time      1.4676
    ORTHCH:  cpu time      0.0706: real time      0.0712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0742: real time      0.0746
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0035: real time      2.0222

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437375E-02  (-0.1547425E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9110415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6008
  0.6008

  free energy =  -0.181066671446E+04  energy without entropy=  -0.181066671446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0676
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2826: real time      0.2853
  RMM-DIIS:  cpu time      1.7854: real time      1.8042
    ORTHCH:  cpu time      0.0704: real time      0.0709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3012: real time      2.3244

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3947500E-03  (-0.4036194E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9111689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092  0.7092

  free energy =  -0.181066710921E+04  energy without entropy=  -0.181066710921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1263: real time      0.1272
    SETDIJ:  cpu time      0.0288: real time      0.0289
    EDDIAG:  cpu time      0.2876: real time      0.2899
  RMM-DIIS:  cpu time      1.2242: real time      1.2351
    ORTHCH:  cpu time      0.0707: real time      0.0712
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7383: real time      1.7530

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1007083E-04  (-0.4235231E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9111689 magnetization 

  free energy =  -0.181066711929E+04  energy without entropy=  -0.181066711929E+04


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.0649       2 -13.0914       3 -13.2002       4 -13.1091       5 -13.0847
       6 -13.2440       7 -13.1309       8 -13.2980       9 -13.1335      10 -13.2554
      11 -13.1191      12 -13.0049      13 -13.1380      14 -13.0801      15 -13.3616
      16 -13.2353      17 -13.1893      18 -13.1640      19 -13.1801      20 -13.2691
      21 -13.2764      22 -12.9962      23 -13.1796      24 -13.1148      25 -13.1357
      26 -13.1228      27 -13.1695      28 -13.1992      29 -13.1172      30 -13.2690
      31 -12.9720      32 -13.0563      33 -12.9968      34 -13.2082      35 -13.3180
      36 -13.3336      37 -13.2322      38 -13.1988      39 -13.1851      40 -13.1358
      41 -12.9437      42 -13.2873      43 -13.1252      44 -13.0387      45 -13.2071
      46 -13.3250      47 -13.2387      48 -13.1419      49 -12.9701      50 -13.0598
      51 -13.0765      52 -12.9008      53 -13.1201      54 -13.2750      55 -13.0674
      56 -13.1148      57 -13.2368      58 -13.1121      59 -13.0375      60 -13.1379
      61 -13.2037      62 -13.1799      63 -13.2128      64 -13.1862      65 -13.1758
      66 -13.0840      67 -13.1250      68 -13.1234      69 -13.1360      70 -13.1423
      71 -13.0706      72 -13.1675      73 -13.0732      74 -12.9138      75 -13.1489
      76 -13.0896      77 -13.1454      78 -13.1912      79 -13.0245      80 -13.1137
      81 -13.3075      82 -13.0230      83 -13.0550      84 -13.2608      85 -13.1741
      86 -13.2905      87 -13.1707      88 -13.2809      89 -13.0236      90 -13.1398
      91 -13.0804      92 -13.1634      93 -13.1343      94 -13.2101      95 -13.2755
      96 -13.2625      97 -13.0147      98 -13.2755      99 -13.3225     100 -13.1087
     101 -13.1246     102 -13.1711     103 -13.2195     104 -13.1698     105 -13.2453
     106 -13.1590     107 -13.0129     108 -13.0197     109 -13.0332     110 -13.1082
     111 -13.1474     112 -13.1481     113 -13.2628     114 -13.3084     115 -13.2846
     116 -13.0717     117 -13.1873     118 -13.1743     119 -13.0542     120 -13.0779
     121 -13.4010     122 -13.3274     123 -13.0874     124 -13.1165     125 -13.0804
     126 -13.1470     127 -12.8776     128 -13.0956     129 -13.1058     130 -13.0004
     131 -13.1334     132 -13.0859     133 -13.1669     134 -13.1327     135 -13.2085
     136 -13.2028     137 -13.1671     138 -13.1666     139 -13.1883     140 -13.1113
     141 -13.1752     142 -13.2520     143 -13.2017     144 -13.1287     145 -13.1887
     146 -13.1774     147 -12.9949     148 -13.0468     149 -13.0442     150 -13.3108
     151 -64.4362     152 -64.5507     153 -64.5282     154 -64.4866     155 -64.4955
     156 -64.6364     157 -64.4839     158 -64.6046     159 -64.7821     160 -64.5449
     161 -64.6296     162 -64.4671     163 -64.5263     164 -64.3366     165 -64.4940
     166 -64.5874     167 -64.6466     168 -64.4151     169 -64.4993     170 -64.6688
     171 -64.7145     172 -64.2259     173 -64.3580     174 -64.6095     175 -64.5613
     176 -64.6012     177 -64.6298     178 -64.6627     179 -64.4839     180 -64.4128
     181 -64.2962     182 -64.2832     183 -64.4182     184 -64.4771     185 -64.6136
     186 -64.7808     187 -64.4259     188 -64.6570     189 -64.6331     190 -64.6581
     191 -64.6921     192 -64.3818     193 -64.5805     194 -64.5167     195 -64.3495
     196 -64.6199     197 -64.6013     198 -64.6697     199 -64.3377     200 -64.2403
     201 -64.3992     202 -64.4154     203 -64.5064     204 -64.4055     205 -64.6097
     206 -64.5432     207 -64.5187     208 -64.5944     209 -64.5241     210 -64.1418
     211 -64.6737     212 -64.6472     213 -64.4426     214 -64.5869     215 -64.4156
     216 -64.2312     217 -64.6092     218 -64.5633     219 -64.3795     220 -64.4009
     221 -64.4365     222 -64.4586     223 -64.4690     224 -64.3349     225 -64.8486
     226 -64.3574     227 -64.4256     228 -64.5482     229 -64.5820     230 -64.4482
     231 -64.6750     232 -64.2965     233 -64.4331     234 -64.5454     235 -64.5123
     236 -64.5541     237 -64.2869     238 -64.6463     239 -64.4210     240 -64.5089
     241 -64.2550     242 -64.4534     243 -64.4441     244 -64.6944     245 -64.8458
     246 -64.7870     247 -64.2511     248 -64.8465     249 -64.7894     250 -64.3439
     251 -64.2991     252 -64.5722     253 -64.6297     254 -64.4107     255 -64.5457
     256 -64.6324     257 -64.3530     258 -64.3918     259 -64.2530     260 -64.2803
     261 -64.5602     262 -64.3881     263 -64.5814     264 -64.8706     265 -64.7316
     266 -64.4314     267 -64.7507     268 -64.4409     269 -64.3677     270 -64.6982
     271 -64.7851     272 -64.6343     273 -64.4308     274 -64.5580     275 -64.5234
     276 -64.4504     277 -64.2185     278 -64.5161     279 -64.5910     280 -64.2291
     281 -64.5953     282 -64.7415     283 -64.2948     284 -64.3309     285 -64.4794
     286 -64.3827     287 -64.4182     288 -64.4309     289 -64.6258     290 -64.5713
     291 -64.5890     292 -64.6185     293 -64.5644     294 -64.2939     295 -64.6066
     296 -64.3637     297 -64.4539     298 -64.4909     299 -64.1425     300 -64.5482
 
 
 
 E-fermi :   3.0355     XC(G=0): -10.7327     alpha+bet :-10.7496

 Fermi energy:         3.0354720363

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0044      2.00000
      2     -12.6752      2.00000
      3     -12.6436      2.00000
      4     -12.5309      2.00000
      5     -12.4936      2.00000
      6     -12.4550      2.00000
      7     -12.4444      2.00000
      8     -12.4076      2.00000
      9     -12.3656      2.00000
     10     -12.2459      2.00000
     11     -12.1915      2.00000
     12     -12.1504      2.00000
     13     -12.1176      2.00000
     14     -12.0783      2.00000
     15     -12.0638      2.00000
     16     -12.0347      2.00000
     17     -12.0169      2.00000
     18     -12.0027      2.00000
     19     -11.9855      2.00000
     20     -11.9538      2.00000
     21     -11.9103      2.00000
     22     -11.6432      2.00000
     23     -11.6325      2.00000
     24     -11.6143      2.00000
     25     -11.5666      2.00000
     26     -11.5591      2.00000
     27     -11.5395      2.00000
     28     -11.4969      2.00000
     29     -11.4585      2.00000
     30     -11.4079      2.00000
     31     -11.3811      2.00000
     32     -11.3542      2.00000
     33     -11.3475      2.00000
     34     -11.3146      2.00000
     35     -11.3086      2.00000
     36     -11.2892      2.00000
     37     -11.2684      2.00000
     38     -11.2639      2.00000
     39     -11.2449      2.00000
     40     -11.2289      2.00000
     41     -11.2045      2.00000
     42     -11.1829      2.00000
     43     -11.1755      2.00000
     44     -11.1561      2.00000
     45     -11.1500      2.00000
     46     -11.1417      2.00000
     47     -11.1336      2.00000
     48     -11.1195      2.00000
     49     -11.1149      2.00000
     50     -11.0992      2.00000
     51     -11.0856      2.00000
     52     -11.0777      2.00000
     53     -11.0702      2.00000
     54     -11.0570      2.00000
     55     -11.0445      2.00000
     56     -11.0125      2.00000
     57     -11.0086      2.00000
     58     -10.9821      2.00000
     59     -10.9773      2.00000
     60     -10.9646      2.00000
     61     -10.9466      2.00000
     62     -10.9372      2.00000
     63     -10.9144      2.00000
     64     -10.8974      2.00000
     65     -10.8843      2.00000
     66     -10.8721      2.00000
     67     -10.8608      2.00000
     68     -10.8413      2.00000
     69     -10.8386      2.00000
     70     -10.8261      2.00000
     71     -10.7856      2.00000
     72     -10.7411      2.00000
     73     -10.6823      2.00000
     74     -10.6705      2.00000
     75     -10.6275      2.00000
     76     -10.6137      2.00000
     77     -10.5969      2.00000
     78     -10.5829      2.00000
     79     -10.5645      2.00000
     80     -10.5441      2.00000
     81     -10.5339      2.00000
     82     -10.5261      2.00000
     83     -10.5117      2.00000
     84     -10.5093      2.00000
     85     -10.4940      2.00000
     86     -10.4870      2.00000
     87     -10.4701      2.00000
     88     -10.4621      2.00000
     89     -10.4564      2.00000
     90     -10.4417      2.00000
     91     -10.4313      2.00000
     92     -10.4220      2.00000
     93     -10.4165      2.00000
     94     -10.4102      2.00000
     95     -10.3992      2.00000
     96     -10.3938      2.00000
     97     -10.3926      2.00000
     98     -10.3739      2.00000
     99     -10.3624      2.00000
    100     -10.3553      2.00000
    101     -10.3510      2.00000
    102     -10.3364      2.00000
    103     -10.3221      2.00000
    104     -10.3156      2.00000
    105     -10.3047      2.00000
    106     -10.3006      2.00000
    107     -10.2944      2.00000
    108     -10.2848      2.00000
    109     -10.2732      2.00000
    110     -10.2561      2.00000
    111     -10.2478      2.00000
    112     -10.2451      2.00000
    113     -10.2396      2.00000
    114     -10.2326      2.00000
    115     -10.2139      2.00000
    116     -10.1969      2.00000
    117     -10.1836      2.00000
    118     -10.1774      2.00000
    119     -10.1615      2.00000
    120     -10.1539      2.00000
    121     -10.1355      2.00000
    122     -10.1229      2.00000
    123     -10.1167      2.00000
    124     -10.0912      2.00000
    125     -10.0863      2.00000
    126     -10.0670      2.00000
    127     -10.0483      2.00000
    128     -10.0459      2.00000
    129     -10.0371      2.00000
    130     -10.0214      2.00000
    131      -9.9955      2.00000
    132      -9.9882      2.00000
    133      -9.9739      2.00000
    134      -9.9639      2.00000
    135      -9.9551      2.00000
    136      -9.9471      2.00000
    137      -9.9327      2.00000
    138      -9.9156      2.00000
    139      -9.8983      2.00000
    140      -9.8915      2.00000
    141      -9.8824      2.00000
    142      -9.8617      2.00000
    143      -9.8554      2.00000
    144      -9.8429      2.00000
    145      -9.8170      2.00000
    146      -9.7942      2.00000
    147      -9.7641      2.00000
    148      -9.7462      2.00000
    149      -9.7175      2.00000
    150      -9.7004      2.00000
    151      -4.1402      2.00000
    152      -3.7980      2.00000
    153      -3.7549      2.00000
    154      -3.7175      2.00000
    155      -3.6982      2.00000
    156      -3.6680      2.00000
    157      -3.6341      2.00000
    158      -3.6146      2.00000
    159      -3.6094      2.00000
    160      -3.5993      2.00000
    161      -3.5943      2.00000
    162      -3.5831      2.00000
    163      -3.5716      2.00000
    164      -3.5634      2.00000
    165      -3.5572      2.00000
    166      -3.5446      2.00000
    167      -3.5291      2.00000
    168      -3.5163      2.00000
    169      -3.5149      2.00000
    170      -3.5047      2.00000
    171      -3.5015      2.00000
    172      -3.4939      2.00000
    173      -3.4889      2.00000
    174      -3.4677      2.00000
    175      -3.4629      2.00000
    176      -3.4486      2.00000
    177      -3.4364      2.00000
    178      -3.4215      2.00000
    179      -3.4162      2.00000
    180      -3.3988      2.00000
    181      -3.3868      2.00000
    182      -3.3521      2.00000
    183      -3.3364      2.00000
    184      -3.3276      2.00000
    185      -3.3062      2.00000
    186      -3.2790      2.00000
    187      -3.2697      2.00000
    188      -3.2312      2.00000
    189      -3.2072      2.00000
    190      -3.1868      2.00000
    191      -3.1832      2.00000
    192      -3.1628      2.00000
    193      -3.1524      2.00000
    194      -3.1383      2.00000
    195      -3.1345      2.00000
    196      -3.1265      2.00000
    197      -3.1089      2.00000
    198      -3.1000      2.00000
    199      -3.0811      2.00000
    200      -3.0800      2.00000
    201      -3.0555      2.00000
    202      -3.0426      2.00000
    203      -3.0362      2.00000
    204      -3.0182      2.00000
    205      -3.0122      2.00000
    206      -2.9827      2.00000
    207      -2.9702      2.00000
    208      -2.9612      2.00000
    209      -2.9517      2.00000
    210      -2.9447      2.00000
    211      -2.9240      2.00000
    212      -2.9118      2.00000
    213      -2.9079      2.00000
    214      -2.9054      2.00000
    215      -2.8919      2.00000
    216      -2.8867      2.00000
    217      -2.8675      2.00000
    218      -2.8577      2.00000
    219      -2.8522      2.00000
    220      -2.8446      2.00000
    221      -2.8363      2.00000
    222      -2.8326      2.00000
    223      -2.8201      2.00000
    224      -2.8152      2.00000
    225      -2.8027      2.00000
    226      -2.7910      2.00000
    227      -2.7838      2.00000
    228      -2.7706      2.00000
    229      -2.7571      2.00000
    230      -2.7489      2.00000
    231      -2.7349      2.00000
    232      -2.7251      2.00000
    233      -2.7072      2.00000
    234      -2.6848      2.00000
    235      -2.6643      2.00000
    236      -2.5998      2.00000
    237      -2.5319      2.00000
    238      -2.5111      2.00000
    239      -2.4754      2.00000
    240      -2.4434      2.00000
    241      -2.4209      2.00000
    242      -2.4191      2.00000
    243      -2.4146      2.00000
    244      -2.3861      2.00000
    245      -2.3749      2.00000
    246      -2.3657      2.00000
    247      -2.3566      2.00000
    248      -2.3480      2.00000
    249      -2.3280      2.00000
    250      -2.3270      2.00000
    251      -2.3012      2.00000
    252      -2.2942      2.00000
    253      -2.2886      2.00000
    254      -2.2745      2.00000
    255      -2.2535      2.00000
    256      -2.2020      2.00000
    257      -2.1985      2.00000
    258      -2.1865      2.00000
    259      -2.1640      2.00000
    260      -2.1537      2.00000
    261      -2.1486      2.00000
    262      -2.1364      2.00000
    263      -2.1260      2.00000
    264      -2.1083      2.00000
    265      -2.0965      2.00000
    266      -2.0852      2.00000
    267      -2.0778      2.00000
    268      -2.0737      2.00000
    269      -2.0529      2.00000
    270      -2.0379      2.00000
    271      -2.0309      2.00000
    272      -2.0183      2.00000
    273      -2.0049      2.00000
    274      -1.6972      2.00000
    275      -1.6733      2.00000
    276      -1.6445      2.00000
    277      -1.6344      2.00000
    278      -1.6137      2.00000
    279      -1.6018      2.00000
    280      -1.5784      2.00000
    281      -1.5577      2.00000
    282      -1.5508      2.00000
    283      -1.5344      2.00000
    284      -1.5145      2.00000
    285      -1.5037      2.00000
    286      -1.4905      2.00000
    287      -1.4878      2.00000
    288      -1.4701      2.00000
    289      -1.4683      2.00000
    290      -1.4478      2.00000
    291      -1.4406      2.00000
    292      -1.4279      2.00000
    293      -1.4025      2.00000
    294      -1.3965      2.00000
    295      -1.3868      2.00000
    296      -1.3611      2.00000
    297      -1.3530      2.00000
    298      -1.2234      2.00000
    299      -1.1893      2.00000
    300      -1.1494      2.00000
    301      -1.1402      2.00000
    302      -1.1387      2.00000
    303      -1.1165      2.00000
    304      -1.1033      2.00000
    305      -1.0967      2.00000
    306      -1.0844      2.00000
    307      -1.0733      2.00000
    308      -1.0570      2.00000
    309      -1.0365      2.00000
    310      -0.7754      2.00000
    311      -0.7287      2.00000
    312      -0.7096      2.00000
    313      -0.6990      2.00000
    314      -0.6721      2.00000
    315      -0.6591      2.00000
    316      -0.6496      2.00000
    317      -0.6396      2.00000
    318      -0.6370      2.00000
    319      -0.6223      2.00000
    320      -0.6120      2.00000
    321      -0.5998      2.00000
    322      -0.5950      2.00000
    323      -0.5868      2.00000
    324      -0.5856      2.00000
    325      -0.5661      2.00000
    326      -0.5530      2.00000
    327      -0.5398      2.00000
    328      -0.4802      2.00000
    329      -0.4697      2.00000
    330      -0.4413      2.00000
    331      -0.4374      2.00000
    332      -0.4109      2.00000
    333      -0.3946      2.00000
    334      -0.3265      2.00000
    335      -0.3086      2.00000
    336      -0.2914      2.00000
    337      -0.2743      2.00000
    338      -0.2697      2.00000
    339      -0.2560      2.00000
    340      -0.2477      2.00000
    341      -0.2445      2.00000
    342      -0.2349      2.00000
    343      -0.2210      2.00000
    344      -0.2164      2.00000
    345      -0.2090      2.00000
    346      -0.2019      2.00000
    347      -0.1910      2.00000
    348      -0.1858      2.00000
    349      -0.1761      2.00000
    350      -0.1682      2.00000
    351      -0.1637      2.00000
    352      -0.1597      2.00000
    353      -0.1489      2.00000
    354      -0.1465      2.00000
    355      -0.1422      2.00000
    356      -0.1373      2.00000
    357      -0.1270      2.00000
    358      -0.1198      2.00000
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    360      -0.1090      2.00000
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    365      -0.0762      2.00000
    366      -0.0706      2.00000
    367      -0.0619      2.00000
    368      -0.0591      2.00000
    369      -0.0514      2.00000
    370      -0.0463      2.00000
    371      -0.0421      2.00000
    372      -0.0379      2.00000
    373      -0.0329      2.00000
    374      -0.0290      2.00000
    375      -0.0207      2.00000
    376      -0.0150      2.00000
    377      -0.0023      2.00000
    378       0.0055      2.00000
    379       0.0145      2.00000
    380       0.0182      2.00000
    381       0.0272      2.00000
    382       0.0321      2.00000
    383       0.0430      2.00000
    384       0.0531      2.00000
    385       0.0588      2.00000
    386       0.0735      2.00000
    387       0.0923      2.00000
    388       0.1794      2.00000
    389       0.1995      2.00000
    390       0.2067      2.00000
    391       0.2217      2.00000
    392       0.2352      2.00000
    393       0.2430      2.00000
    394       0.2509      2.00000
    395       0.2642      2.00000
    396       0.2757      2.00000
    397       0.2802      2.00000
    398       0.2870      2.00000
    399       0.2950      2.00000
    400       0.3042      2.00000
    401       0.3154      2.00000
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    411       0.4342      2.00000
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    429       0.6140      2.00000
    430       0.6205      2.00000
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    436       0.6695      2.00000
    437       0.6722      2.00000
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    439       0.6913      2.00000
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    454       0.8269      2.00000
    455       0.8344      2.00000
    456       0.8467      2.00000
    457       0.8593      2.00000
    458       0.8641      2.00000
    459       0.8688      2.00000
    460       0.8853      2.00000
    461       0.9172      2.00000
    462       0.9931      2.00000
    463       1.0105      2.00000
    464       1.0331      2.00000
    465       1.0469      2.00000
    466       1.0632      2.00000
    467       1.0719      2.00000
    468       1.0834      2.00000
    469       1.0936      2.00000
    470       1.1149      2.00000
    471       1.1338      2.00000
    472       1.1454      2.00000
    473       1.1528      2.00000
    474       1.1754      2.00000
    475       1.1967      2.00000
    476       1.2035      2.00000
    477       1.2305      2.00000
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    480       1.2577      2.00000
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    482       1.2751      2.00000
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    484       1.2929      2.00000
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    487       1.3115      2.00000
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    489       1.3188      2.00000
    490       1.3245      2.00000
    491       1.3390      2.00000
    492       1.3492      2.00000
    493       1.3542      2.00000
    494       1.3571      2.00000
    495       1.3639      2.00000
    496       1.3720      2.00000
    497       1.3779      2.00000
    498       1.3829      2.00000
    499       1.3874      2.00000
    500       1.3897      2.00000
    501       1.3989      2.00000
    502       1.4021      2.00000
    503       1.4085      2.00000
    504       1.4136      2.00000
    505       1.4204      2.00000
    506       1.4265      2.00000
    507       1.4291      2.00000
    508       1.4335      2.00000
    509       1.4444      2.00000
    510       1.4472      2.00000
    511       1.4549      2.00000
    512       1.4570      2.00000
    513       1.4659      2.00000
    514       1.4710      2.00000
    515       1.4794      2.00000
    516       1.4887      2.00000
    517       1.4930      2.00000
    518       1.4981      2.00000
    519       1.5096      2.00000
    520       1.5100      2.00000
    521       1.5187      2.00000
    522       1.5277      2.00000
    523       1.5384      2.00000
    524       1.5433      2.00000
    525       1.5479      2.00000
    526       1.5520      2.00000
    527       1.5607      2.00000
    528       1.5705      2.00000
    529       1.5731      2.00000
    530       1.5791      2.00000
    531       1.5881      2.00000
    532       1.6002      2.00000
    533       1.6323      2.00000
    534       1.6352      2.00000
    535       1.6524      2.00000
    536       1.6599      2.00000
    537       1.6686      2.00000
    538       1.6832      2.00000
    539       1.6953      2.00000
    540       1.6970      2.00000
    541       1.7046      2.00000
    542       1.7070      2.00000
    543       1.7151      2.00000
    544       1.7271      2.00000
    545       1.7314      2.00000
    546       1.7432      2.00000
    547       1.7473      2.00000
    548       1.7682      2.00000
    549       1.7723      2.00000
    550       1.7749      2.00000
    551       1.7824      2.00000
    552       1.7919      2.00000
    553       1.7970      2.00000
    554       1.8151      2.00000
    555       1.8245      2.00000
    556       1.8362      2.00000
    557       1.8458      2.00000
    558       1.8678      2.00000
    559       1.8817      2.00000
    560       1.8924      2.00000
    561       1.9034      2.00000
    562       1.9323      2.00000
    563       1.9446      2.00000
    564       1.9733      2.00000
    565       1.9780      2.00000
    566       1.9942      2.00000
    567       2.0066      2.00000
    568       2.0306      2.00000
    569       2.0565      2.00000
    570       2.0705      2.00000
    571       2.0755      2.00000
    572       2.0804      2.00000
    573       2.0931      2.00000
    574       2.1152      2.00000
    575       2.1252      2.00000
    576       2.1293      2.00000
    577       2.1424      2.00000
    578       2.1559      2.00000
    579       2.1597      2.00000
    580       2.1754      2.00000
    581       2.2128      2.00000
    582       2.3009      2.00000
    583       2.3424      2.00000
    584       2.3708      2.00000
    585       2.3919      2.00000
    586       2.4120      2.00000
    587       2.4173      2.00000
    588       2.4254      2.00000
    589       2.4354      2.00000
    590       2.4472      2.00000
    591       2.4722      2.00000
    592       2.4884      2.00000
    593       2.5052      2.00000
    594       2.5153      2.00000
    595       2.5499      2.00000
    596       2.5721      2.00000
    597       2.6022      2.00000
    598       2.7720      2.00000
    599       2.7778      2.00000
    600       2.8055      2.00000
    601       4.4534      0.00000
    602       6.0820      0.00000
    603       6.1585      0.00000
    604       6.2517      0.00000
    605       6.3157      0.00000
    606       6.3423      0.00000
    607       6.3615      0.00000
    608       6.3715      0.00000
    609       6.3916      0.00000
    610       6.6285      0.00000
    611       6.7399      0.00000
    612       6.7545      0.00000
    613       6.7849      0.00000
    614       6.8033      0.00000
    615       6.8157      0.00000
    616       6.8199      0.00000
    617       6.8272      0.00000
    618       6.8582      0.00000
    619       6.8652      0.00000
    620       6.8961      0.00000
    621       6.9070      0.00000
    622       6.9316      0.00000
    623       6.9403      0.00000
    624       6.9577      0.00000
    625       6.9930      0.00000
    626       7.0319      0.00000
    627       7.0510      0.00000
    628       7.0696      0.00000
    629       7.0732      0.00000
    630       7.0966      0.00000
    631       7.1033      0.00000
    632       7.1152      0.00000
    633       7.1356      0.00000
    634       7.1453      0.00000
    635       7.1706      0.00000
    636       7.1949      0.00000
    637       7.4996      0.00000
    638       7.5569      0.00000
    639       7.5820      0.00000
    640       7.6159      0.00000
    641       7.6337      0.00000
    642       7.6428      0.00000
    643       7.6603      0.00000
    644       7.6906      0.00000
    645       7.7006      0.00000
    646       7.7181      0.00000
    647       7.7319      0.00000
    648       7.7630      0.00000
    649       7.7717      0.00000
    650       7.7826      0.00000
    651       7.7887      0.00000
    652       7.7955      0.00000
    653       7.8216      0.00000
    654       7.8269      0.00000
    655       7.8502      0.00000
    656       7.8526      0.00000
    657       7.8592      0.00000
    658       7.8721      0.00000
    659       7.8794      0.00000
    660       7.8958      0.00000
    661       7.9085      0.00000
    662       7.9141      0.00000
    663       7.9315      0.00000
    664       7.9334      0.00000
    665       7.9461      0.00000
    666       7.9639      0.00000
    667       7.9711      0.00000
    668       7.9833      0.00000
    669       7.9971      0.00000
    670       8.0158      0.00000
    671       8.0240      0.00000
    672       8.0294      0.00000
    673       8.0404      0.00000
    674       8.0525      0.00000
    675       8.0551      0.00000
    676       8.0656      0.00000
    677       8.0775      0.00000
    678       8.0845      0.00000
    679       8.0994      0.00000
    680       8.1139      0.00000
    681       8.1307      0.00000
    682       8.1399      0.00000
    683       8.1497      0.00000
    684       8.1587      0.00000
    685       8.1786      0.00000
    686       8.1948      0.00000
    687       8.1968      0.00000
    688       8.2131      0.00000
    689       8.2209      0.00000
    690       8.2274      0.00000
    691       8.2480      0.00000
    692       8.2599      0.00000
    693       8.2653      0.00000
    694       8.2744      0.00000
    695       8.2824      0.00000
    696       8.2958      0.00000
    697       8.3124      0.00000
    698       8.3296      0.00000
    699       8.3354      0.00000
    700       8.3388      0.00000
    701       8.3409      0.00000
    702       8.3700      0.00000
    703       8.3812      0.00000
    704       8.3870      0.00000
    705       8.4119      0.00000
    706       8.4159      0.00000
    707       8.4257      0.00000
    708       8.4293      0.00000
    709       8.4758      0.00000
    710       8.4819      0.00000
    711       8.4840      0.00000
    712       8.4979      0.00000
    713       8.5126      0.00000
    714       8.5489      0.00000
    715       8.6955      0.00000
    716       8.7508      0.00000
    717       8.7750      0.00000
    718       8.7845      0.00000
    719       8.8193      0.00000
    720       8.8664      0.00000
    721       8.8758      0.00000
    722       8.8876      0.00000
    723       8.8921      0.00000
    724       8.9185      0.00000
    725       8.9251      0.00000
    726       8.9400      0.00000
    727       8.9653      0.00000
    728       8.9826      0.00000
    729       8.9956      0.00000
    730       9.0235      0.00000
    731       9.0296      0.00000
    732       9.0588      0.00000
    733       9.0955      0.00000
    734       9.1088      0.00000
    735       9.1207      0.00000
    736       9.1361      0.00000
    737       9.1533      0.00000
    738       9.1795      0.00000
    739       9.2158      0.00000
    740       9.2244      0.00000
    741       9.2288      0.00000
    742       9.2540      0.00000
    743       9.2634      0.00000
    744       9.2793      0.00000
    745       9.3137      0.00000
    746       9.3347      0.00000
    747       9.3565      0.00000
    748       9.3735      0.00000
    749       9.3866      0.00000
    750       9.4407      0.00000
    751       9.4537      0.00000
    752       9.4656      0.00000
    753       9.5199      0.00000
    754       9.5939      0.00000
    755       9.6422      0.00000
    756       9.7217      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
  5.493   6.560   0.001   0.005   0.008   0.002   0.009   0.015
  6.560   7.823   0.001   0.006   0.010   0.002   0.011   0.018
  0.001   0.001   1.274   0.001  -0.001   2.129   0.001  -0.001
  0.005   0.006   0.001   1.274  -0.000   0.001   2.129  -0.001
  0.008   0.010  -0.001  -0.000   1.275  -0.001  -0.001   2.131
  0.002   0.002   2.129   0.001  -0.001   3.575   0.002  -0.002
  0.009   0.011   0.001   2.129  -0.001   0.002   3.574  -0.001
  0.015   0.018  -0.001  -0.001   2.131  -0.002  -0.001   3.578
 -0.002  -0.003   0.003  -0.000   0.004   0.006  -0.000   0.007
  0.002   0.002  -0.001   0.001  -0.000  -0.001   0.001  -0.000
 -0.001  -0.001   0.000   0.007  -0.001   0.000   0.012  -0.003
 -0.001  -0.001  -0.000   0.003  -0.001  -0.000   0.005  -0.001
  0.002   0.002   0.004   0.000   0.002   0.006   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  7.379  -3.791   0.039   0.018   0.008  -0.013  -0.002   0.004  -0.002  -0.023  -0.000   0.007  -0.032
 -3.791   2.117  -0.036  -0.013  -0.022   0.010   0.002   0.002   0.001   0.013  -0.003  -0.001   0.016
  0.039  -0.036   3.884  -0.091   0.001  -1.068   0.031  -0.003  -0.006  -0.296   0.020  -0.006   0.412
  0.018  -0.013  -0.091   3.743   0.046   0.031  -1.029  -0.011  -0.010   0.018   0.513   0.014   0.011
  0.008  -0.022   0.001   0.046   3.625  -0.002  -0.011  -0.986   0.420  -0.007   0.011  -0.292  -0.008
 -0.013   0.010  -1.068   0.031  -0.002   0.310  -0.010   0.001  -0.001   0.079  -0.005   0.002  -0.109
 -0.002   0.002   0.031  -1.029  -0.011  -0.010   0.298   0.003   0.002  -0.006  -0.136  -0.004  -0.002
  0.004   0.002  -0.003  -0.011  -0.986   0.001   0.003   0.284  -0.111   0.002  -0.003   0.077   0.002
 -0.002   0.001  -0.006  -0.010   0.420  -0.001   0.002  -0.111   0.121   0.002  -0.001  -0.048  -0.003
 -0.023   0.013  -0.296   0.018  -0.007   0.079  -0.006   0.002   0.002   0.084  -0.001   0.000  -0.040
 -0.000  -0.003   0.020   0.513   0.011  -0.005  -0.136  -0.003  -0.001  -0.001   0.148   0.003   0.009
  0.007  -0.001  -0.006   0.014  -0.292   0.002  -0.004   0.077  -0.048   0.000   0.003   0.084   0.001
 -0.032   0.016   0.412   0.011  -0.008  -0.109  -0.002   0.002  -0.003  -0.040   0.009   0.001   0.111


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0759: real time      0.0763
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.7928: real time      0.7987
    FORCOR:  cpu time      0.1238: real time      0.1245
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3530.63
      direct lattice vectors                 reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.440E+01 0.365E+01 -.811E+00   -.505E+01 -.362E+01 0.452E+00   0.175E+00 -.328E-01 0.135E-01   0.109E-02 -.116E-02 -.205E-03
   0.352E+01 -.132E+01 0.152E+01   -.346E+01 0.105E+01 -.914E+00   0.357E+00 0.683E+00 0.149E+00   -.435E-03 -.441E-03 -.268E-03
   0.726E+01 -.193E+01 -.462E+01   -.741E+01 0.185E+01 0.463E+01   -.534E+00 0.484E+00 0.993E+00   -.159E-02 0.173E-03 0.128E-02
   -.554E+01 0.153E+01 -.410E+01   0.525E+01 -.862E+00 0.368E+01   0.138E+01 -.508E-01 0.500E+00   0.137E-02 -.284E-02 -.181E-02
   0.300E+01 -.222E+01 0.793E+00   -.299E+01 0.256E+01 -.699E+00   0.216E+00 0.249E+00 -.515E+00   0.213E-04 0.337E-03 0.118E-02
   0.320E+01 -.122E+01 -.189E+01   -.329E+01 0.143E+01 0.153E+01   0.465E+00 -.240E+00 0.240E+00   -.590E-03 0.126E-02 -.724E-03
   0.594E+01 -.543E+01 0.677E+00   -.511E+01 0.446E+01 -.103E+01   -.140E+01 0.265E+00 -.122E+01   0.661E-03 -.142E-02 0.101E-02
   0.393E+01 -.623E+00 0.144E+01   -.397E+01 0.990E+00 -.170E+01   -.749E+00 -.302E+00 -.479E+00   0.163E-03 0.614E-03 0.158E-02
   0.255E+01 -.173E+01 0.196E+01   -.273E+01 0.247E+01 -.190E+01   -.572E+00 0.320E+00 -.327E-01   0.754E-03 0.618E-03 -.170E-02
   0.216E+01 -.749E+01 -.185E+01   -.175E+01 0.672E+01 0.210E+01   -.441E+00 0.136E+01 0.516E+00   -.788E-03 0.194E-02 0.756E-03
   -.201E+01 -.100E+00 0.322E+01   0.188E+01 0.553E+00 -.271E+01   -.485E-01 -.101E+00 -.912E+00   -.252E-03 0.102E-02 0.436E-03
   -.288E+00 -.715E+00 0.571E+01   0.680E+00 0.198E+00 -.529E+01   0.114E-01 -.279E+00 -.837E+00   0.292E-03 -.272E-03 -.511E-03
   0.189E+00 -.172E+01 -.141E+01   0.158E+00 0.238E+01 0.179E+01   0.479E+00 0.122E+01 0.102E+00   0.133E-02 0.264E-03 0.594E-03
   0.617E+01 0.105E+01 -.348E+01   -.576E+01 -.765E+00 0.241E+01   -.738E+00 0.257E+00 0.460E+00   0.599E-03 -.162E-02 -.345E-03
   0.566E+00 -.329E+01 -.150E+01   -.187E+00 0.273E+01 0.157E+01   0.242E+00 0.223E+00 -.473E+00   -.148E-02 -.793E-04 -.726E-03
   -.527E+01 0.456E+01 0.280E+01   0.375E+01 -.555E+01 -.318E+01   0.124E+01 -.594E+00 -.129E+01   0.199E-03 -.351E-03 -.150E-02
   0.814E+00 0.135E+01 0.276E+01   -.185E+01 -.213E+01 -.207E+01   0.185E+00 0.309E+00 -.385E+00   0.119E-02 -.581E-04 0.767E-03
   0.394E+01 0.715E+01 -.334E+01   -.424E+01 -.695E+01 0.282E+01   0.127E+00 -.845E+00 -.209E+00   -.104E-02 -.610E-03 -.143E-02
   -.478E+01 -.489E+01 -.410E+00   0.476E+01 0.431E+01 0.276E+00   0.143E+01 0.117E+01 0.368E+00   -.445E-03 0.139E-03 -.248E-02
   0.805E+01 -.686E+01 -.779E+01   -.827E+01 0.628E+01 0.697E+01   -.118E+01 0.214E+01 0.106E+01   0.793E-03 -.180E-02 -.144E-02
   0.106E+02 0.109E+01 -.501E+01   -.982E+01 -.924E+00 0.524E+01   -.709E+00 -.469E+00 0.952E+00   0.102E-02 -.138E-03 0.918E-03
   -.269E+01 -.965E+01 -.398E+01   0.217E+01 0.818E+01 0.343E+01   0.781E+00 0.188E+01 0.131E+01   -.104E-02 0.123E-03 -.282E-02
   -.312E+01 -.766E+01 -.940E+01   0.303E+01 0.812E+01 0.788E+01   0.855E+00 0.973E+00 0.933E+00   0.616E-03 -.423E-03 -.104E-02
   0.202E+01 0.927E+00 0.169E+01   -.209E+01 0.688E+00 -.732E+00   0.113E+00 -.803E+00 -.872E+00   -.880E-03 0.550E-03 0.136E-02
   0.237E+01 -.694E+01 -.313E+01   -.239E+01 0.590E+01 0.274E+01   -.498E+00 0.571E+00 0.165E+00   0.124E-02 -.142E-02 -.638E-03
   -.692E+01 -.672E+00 0.533E+00   0.698E+01 0.106E+01 -.753E+00   0.139E+01 -.109E+00 -.394E+00   0.129E-02 0.172E-02 0.178E-02
   0.687E-01 -.453E+01 0.253E+01   -.521E-01 0.498E+01 -.247E+01   0.632E-01 0.182E-01 -.364E-01   -.167E-02 0.492E-03 -.177E-02
   -.105E+01 -.799E+01 -.500E+01   0.124E+01 0.787E+01 0.495E+01   -.254E+00 0.147E+01 0.512E+00   0.230E-02 0.539E-03 -.219E-02
   -.581E+00 0.555E+01 -.110E+01   0.251E+00 -.485E+01 0.139E+01   0.347E+00 -.612E+00 0.498E+00   -.889E-03 -.810E-03 0.124E-02
   -.785E+00 0.335E+01 -.263E+00   0.594E+00 -.249E+01 -.409E+00   -.133E+00 -.478E+00 -.207E+00   -.254E-04 0.811E-03 -.597E-04
   -.576E+01 0.130E+01 0.258E+01   0.508E+01 -.436E+00 -.223E+01   0.804E+00 -.571E+00 -.631E+00   0.148E-02 0.257E-02 0.642E-03
   -.424E+01 0.331E+01 0.291E+01   0.369E+01 -.311E+01 -.255E+01   0.682E+00 0.432E-01 -.138E+00   -.412E-03 -.189E-02 -.119E-02
   0.320E+01 0.188E+01 -.352E+01   -.316E+01 -.205E+01 0.415E+01   -.258E+00 0.188E+00 0.811E+00   -.365E-03 -.295E-02 0.467E-03
   -.368E+01 0.674E+01 0.395E+01   0.355E+01 -.714E+01 -.371E+01   0.122E+01 -.388E+00 -.512E+00   0.592E-03 -.227E-02 -.165E-02
   -.543E-01 0.754E+01 0.620E+01   0.148E+00 -.853E+01 -.624E+01   0.163E+00 -.360E+00 -.174E+01   0.322E-03 0.160E-02 0.765E-03
   0.407E+01 0.137E+02 -.299E+01   -.400E+01 -.129E+02 0.392E+01   -.185E+00 -.163E+01 0.472E+00   0.700E-03 0.128E-02 0.798E-03
   0.416E+00 -.457E+01 0.271E+01   -.172E+01 0.338E+01 -.334E+01   -.209E-01 0.114E+01 -.576E+00   -.130E-03 -.959E-03 -.408E-03
   -.142E+01 -.678E+01 -.283E+01   0.187E+01 0.583E+01 0.221E+01   0.352E+00 0.132E+01 -.523E+00   0.168E-02 -.160E-02 -.108E-02
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   0.275E+01 0.277E+01 -.466E+01   -.167E+01 -.299E+01 0.430E+01   -.778E+00 0.118E+01 0.600E+00   0.292E-02 -.394E-02 -.103E-02
   0.795E+01 0.808E+01 0.457E+01   -.956E+01 -.696E+01 -.655E+01   0.683E+00 -.161E+01 0.173E+01   0.149E-02 -.142E-01 -.637E-02
   0.259E+01 0.149E+02 0.743E+01   -.221E+01 -.157E+02 -.104E+02   -.125E+01 0.400E+00 0.290E+01   0.208E-02 0.727E-02 0.451E-02
   -.296E+01 0.787E+01 -.496E+01   0.470E+01 -.697E+01 0.823E+01   -.131E+01 -.114E+01 -.297E+01   -.112E-02 0.181E-02 -.418E-02
   -.918E-01 0.602E+01 0.370E+01   0.962E+00 -.725E+01 -.634E+01   -.156E+01 -.461E+00 0.252E+01   0.319E-02 0.822E-02 0.514E-02
   -.518E+01 -.383E+01 -.598E+01   0.442E+01 0.176E+01 0.456E+01   0.341E+00 0.181E+01 0.237E+01   -.227E-02 -.165E-02 -.711E-03
   -.575E+01 -.636E+01 0.308E+01   0.622E+01 0.699E+01 -.290E+01   0.963E-01 -.171E+00 -.764E+00   0.425E-02 -.603E-03 0.249E-02
   -.435E+01 -.386E+01 0.270E+01   0.327E+01 0.525E+01 -.413E+01   0.859E+00 -.197E+01 0.974E+00   0.168E-02 -.211E-02 -.274E-03
   -.561E+01 -.843E+01 -.560E+01   0.555E+01 0.823E+01 0.455E+01   0.512E+00 0.921E+00 0.250E+00   -.220E-02 0.434E-02 0.264E-02
   -.575E+01 -.697E+01 0.925E+01   0.688E+01 0.689E+01 -.988E+01   -.979E+00 0.793E+00 0.270E+00   0.824E-02 0.736E-02 -.993E-03
   -.891E+00 -.393E-01 -.630E+00   0.894E+00 -.134E+01 0.125E+01   -.367E+00 0.237E+01 -.773E+00   -.490E-03 -.502E-02 -.320E-02
   0.231E+01 0.745E+00 -.236E+01   -.354E+01 -.430E+01 0.238E+01   0.111E+01 0.389E+01 -.149E+00   0.283E-02 0.130E-02 0.357E-02
   -.455E+01 -.872E-01 0.954E+01   0.389E+01 0.125E+01 -.108E+02   0.127E+01 -.112E+01 0.331E+00   -.130E-02 0.426E-02 -.631E-02
   0.627E+00 -.101E+02 -.741E+01   -.343E+00 0.116E+02 0.109E+02   0.396E+00 -.158E+01 -.250E+01   -.605E-02 0.286E-02 -.747E-02
   -.686E+00 -.596E+00 0.438E+00   0.775E+00 0.250E+01 0.800E+00   0.527E+00 -.254E+01 -.166E+01   -.522E-02 0.160E-02 0.289E-03
   0.611E+00 0.692E+01 0.318E+01   0.233E+00 -.613E+01 -.369E+01   -.891E+00 -.122E+01 0.509E+00   -.312E-02 0.233E-02 -.505E-03
   0.393E+01 -.686E+00 -.143E+01   -.426E+01 0.587E+01 0.150E+01   0.207E+00 -.579E+01 -.786E-01   -.402E-02 0.529E-02 -.187E-02
   0.120E+01 0.666E+01 0.339E+01   -.312E+00 -.408E+01 -.283E+01   -.966E+00 -.273E+01 -.996E+00   0.399E-02 0.264E-02 0.462E-02
   -.981E+00 0.114E+02 0.247E+01   0.382E+01 -.127E+02 -.334E+01   -.265E+01 0.107E+01 0.743E+00   -.408E-03 0.141E-03 -.115E-02
   -.130E+02 0.464E+01 -.253E+00   0.167E+02 -.468E+01 -.176E+01   -.304E+01 -.392E+00 0.188E+01   -.411E-02 -.361E-04 0.428E-02
   -.109E+02 0.677E+01 0.563E+01   0.103E+02 -.870E+01 -.913E+01   0.220E+00 0.188E+01 0.322E+01   -.647E-02 -.477E-02 0.643E-03
   -.770E+01 -.732E+00 -.302E+01   0.820E+01 -.100E+01 0.523E+01   -.784E+00 0.261E+01 -.197E+01   0.851E-02 -.108E-01 -.631E-02
   -.970E+01 0.636E+01 0.379E+00   0.114E+02 -.580E+01 -.160E+01   -.187E+01 -.971E+00 0.994E+00   -.509E-02 -.273E-02 0.980E-03
   -.698E+01 -.231E+01 -.896E-02   0.583E+01 0.205E+01 0.466E+00   0.149E+01 0.472E+00 -.387E+00   -.499E-02 -.478E-03 -.252E-02
   -.160E+02 -.792E+01 0.413E+01   0.161E+02 0.100E+02 -.516E+01   0.109E+01 -.190E+01 0.663E+00   0.730E-02 0.215E-02 0.129E-02
   0.497E+01 0.506E+01 0.496E+01   -.351E+01 -.304E+01 -.749E+01   -.166E+01 -.182E+01 0.225E+01   0.147E-02 -.356E-02 -.133E-02
   0.130E+01 -.848E+00 0.309E+01   -.223E+01 0.285E+01 -.388E+01   0.139E+01 -.147E+01 0.814E+00   0.842E-03 -.227E-02 0.428E-03
   0.189E+01 -.359E+01 -.209E+01   -.558E+00 0.477E+01 0.186E+00   -.144E+01 -.726E+00 0.201E+01   -.305E-02 -.320E-03 0.102E-02
   0.445E+01 -.126E+01 0.166E+01   -.350E+01 0.105E+01 -.198E+01   -.217E+01 -.227E+00 -.283E+00   -.168E-02 -.396E-02 -.422E-02
   0.343E+01 -.466E+01 0.323E+00   -.196E+01 0.422E+01 -.528E-01   -.162E+01 0.854E+00 -.120E+01   -.495E-02 0.787E-03 0.932E-02
   0.386E+01 0.424E+00 0.538E+01   -.421E+01 0.202E+00 -.532E+01   0.220E+00 -.562E+00 -.162E+00   -.417E-02 0.466E-02 -.187E-02
   -.271E+01 -.325E+01 -.445E+01   0.480E+01 0.353E+01 0.451E+01   -.159E+01 -.484E+00 0.771E+00   0.287E-02 0.927E-02 -.428E-02
   -.424E+00 0.170E+01 -.327E+01   0.308E+01 -.332E+01 0.431E+01   -.290E+01 0.140E+01 -.715E+00   -.632E-03 0.627E-02 0.442E-02
   -.135E+01 0.361E+01 0.362E+01   0.141E+01 -.394E+01 -.314E+01   0.619E+00 0.512E-01 -.461E+00   -.273E-02 0.119E-02 0.103E-02
   -.541E+01 -.130E+01 -.489E+01   0.245E+01 -.127E+01 0.581E+01   0.377E+01 0.213E+01 -.646E+00   -.661E-02 0.682E-02 -.777E-03
   -.799E+01 0.661E+00 0.755E+00   0.884E+01 -.187E+00 -.125E+00   -.516E+00 -.440E+00 -.506E+00   -.136E-02 -.377E-02 0.545E-02
   -.896E+01 0.602E+01 0.234E+01   0.791E+01 -.543E+01 -.525E+01   0.111E+01 -.335E+00 0.339E+01   -.322E-02 0.455E-02 -.274E-02
   -.342E+01 -.338E+01 -.317E+01   0.347E+01 0.487E+01 0.546E+01   0.342E+00 -.139E+01 -.244E+01   0.515E-03 -.134E-02 -.602E-02
   -.526E+01 0.582E+01 0.584E+01   0.465E+01 -.762E+01 -.612E+01   0.626E+00 0.150E+01 0.472E-01   0.358E-02 -.506E-02 -.164E-02
   -.823E+01 0.177E+01 -.274E+01   0.715E+01 -.256E+01 0.136E+01   0.142E+01 0.704E+00 0.185E+01   -.330E-02 -.570E-02 -.429E-03
 -----------------------------------------------------------------------------------------------
   0.137E+01 -.576E+01 -.580E+02   -.437E-12 0.328E-12 0.123E-12   -.137E+01 0.573E+01 0.580E+02   -.524E-02 0.203E-01 -.106E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.64089      0.91116      5.27322        -0.464681     -0.000609     -0.345701
      1.54929      0.85967     10.36727         0.418548      0.409958      0.750085
      1.64841      0.84617     15.62622        -0.688142      0.407242      0.999778
      3.17193      3.71923      5.26760         1.083853      0.618296      0.080898
      3.22948      3.63368     10.47788         0.228402      0.586127     -0.420211
      3.17284      3.68352      0.07593         0.372775     -0.031154     -0.128734
      4.80776      6.58524      5.36137        -0.573941     -0.698840     -1.574590
      4.89463      6.39181     10.50590        -0.786663      0.065872     -0.729702
      4.86708      6.38565     15.73141        -0.746820      1.062188      0.021169
      6.40120      9.23157      5.17064        -0.033045      0.595113      0.765806
      6.47244      9.27211     10.47261        -0.182331      0.352031     -0.405513
      6.36926      9.29767     15.71716         0.404178     -0.796608     -0.411254
      8.01085     11.91574      5.25631         0.827639      1.879777      0.486144
      8.02814     11.98373     10.62900        -0.326326      0.541033     -0.612597
      7.97741     12.09982      0.07212         0.619732     -0.343319     -0.406129
      3.29254     -1.65501      5.38368        -0.282876     -1.589339     -1.672188
      3.31579     -1.82019     10.49811        -0.850263     -0.473922      0.310184
      3.20289     -1.89050      0.10602        -0.175310     -0.646360     -0.731167
      4.81441      1.10462      5.16873         1.408027      0.593948      0.230887
      4.85849      0.86462     10.53723        -1.394373      1.566103      0.240402
      4.76915      0.90336     15.67743         0.055945     -0.298579      1.180762
      6.45014      3.86637      5.14271         0.261216      0.413566      0.756448
      6.41576      3.54212     10.64237         0.761372      1.432869     -0.579206
      6.40564      3.55662     15.73118         0.040684      0.813200      0.087961
      8.11481      6.57522      5.23472        -0.515854     -0.468437     -0.224840
      7.93196      6.34041     10.52442         1.455019      0.284095     -0.611879
      8.00222      6.44324     15.71937         0.078179      0.468696      0.018254
      9.74739      9.24529      5.22249        -0.054342      1.353492      0.465905
      9.63384      9.23585     10.45503         0.016320      0.085434      0.783347
      9.71164      9.17613      0.13685        -0.324206      0.385037     -0.878773
      4.89071     -4.49755      5.26137         0.128766      0.296640     -0.272299
      4.86535     -4.69636     10.38267         0.131610      0.240807      0.224070
      4.82817     -4.65358     15.54443        -0.215473      0.013759      1.433367
      6.44525     -1.57927      5.18742         1.090036     -0.785712     -0.274747
      6.45231     -1.73710     10.52766         0.257740     -1.353244     -1.768660
      6.42601     -1.87760     15.63268        -0.116649     -0.830758      1.399065
      8.19498      1.18085      5.27551        -1.324604     -0.052363     -1.210782
      8.01152      0.92063     10.57462         0.797500      0.374826     -1.142895
      8.05948      0.92998     15.68531        -0.124135     -0.420745      1.207434
      9.73787      3.77664      5.20098        -0.082198      2.143399      0.227667
      9.65185      3.62775     10.43625        -0.391236      0.626188      0.954221
      9.70676      3.66389     15.70502        -1.093620     -0.005784      0.477083
     11.30752      6.60463      5.27791         0.364248     -0.399576      0.003101
     11.24296      6.45345     10.40021         0.831640     -0.097164      0.770083
     11.27351      6.45608     15.70343         0.703075      0.612217     -0.173878
      6.42172     -7.41953      5.13069         0.533982      0.228268      1.156012
      6.47725     -7.54328     10.32812        -0.812545      0.980514      0.686867
      6.45647     -7.40804      0.12875        -0.485310      0.036954     -0.730140
      8.07197     -4.51542      5.26674        -0.421023      0.502710     -0.587375
      8.09208     -4.59911     10.51085        -0.774946     -0.179826     -0.277158
      8.11288     -4.61281     15.65140        -0.815624     -0.804033      0.515905
      9.68151     -1.57317      5.23604        -0.050483     -1.768260     -0.672701
      9.58920     -1.77470     10.59677         0.231782     -0.809601     -0.290203
      9.61512     -1.92823     15.69174        -0.108752      0.230841      1.018540
     11.33467      1.03653      5.23161         0.839739     -0.566570      0.061859
     11.15791      0.79488     10.46770         0.496134      1.317132      0.508449
     11.22875      0.81932     15.60225         0.213828      0.207382      1.088349
     12.89373      3.80058      5.23729        -0.019301     -0.903057      0.190023
     12.82432      3.65004     10.51734         0.133918     -0.175930      0.290510
     12.83350      3.69517      0.00854         0.581168     -0.556059     -0.674953
      8.07692    -10.17059      5.29030         0.510997     -1.001036     -0.589530
      8.06728    -10.21960     10.54477        -0.243823     -0.864416     -0.065016
      8.01965    -10.23104      0.00154        -0.154690     -0.559009     -0.700781
      9.65449     -7.42276      5.20300        -0.684649      0.685822      0.981800
      9.66562     -7.45894     10.42900        -0.177915      0.255476      1.026507
      9.61266     -7.46052      0.13001         0.283472      0.299304     -1.204062
     11.10083     -4.62945      5.33179         0.581189      0.649493     -0.410079
     11.22942     -4.71122     10.38976         0.433331      0.245756      1.155773
     11.29266     -4.66549      0.07413        -0.075277     -0.526518     -0.925981
     12.88967     -1.95620      5.24604        -1.008096      1.542709      0.265768
     12.70867     -1.89456     10.53889         1.963955     -0.249696     -0.276772
     12.87004     -1.90271      0.02160         0.659592     -0.405944      0.028266
     14.58042      0.94960      5.21249        -0.869555     -0.178341      0.306007
     14.44599      0.90001     10.43730        -0.408506     -0.463388     -1.495654
     14.46573      0.92473     15.64638        -0.188129     -0.082260      0.608613
      1.64297     -0.97758      2.70456        -0.804826      0.333019      0.081377
      1.69289     -0.92117      7.92503        -1.376141     -0.340635      0.331513
      1.70360     -0.90280     13.12879         0.105584     -0.630834     -0.611051
      3.20262      1.84196      2.59110         0.279657     -0.453837      0.222904
      3.27568      1.88448      7.83427        -0.797525      0.556670      0.231565
      3.15402      1.96100     13.04042         0.199822     -0.899943      0.397367
      4.78501      4.65094      2.63370         0.156903      0.013101      0.089767
      4.83319      4.61597      7.84803        -0.693987      0.804381      0.811254
      4.87876      4.63078     13.12524        -0.016407     -0.763757      0.347160
      6.41603      7.37938      2.55128        -0.146003      0.047354      1.152735
      6.42986      7.44542      7.82045         0.691256     -0.085761      0.792097
      6.37476      7.50277     12.96641         0.400050      0.334616      1.878665
      8.04235     10.15400      2.62320        -0.104981     -0.045412     -0.475815
      8.08554     10.20854      7.84167         0.624058      0.043756      0.083327
      8.08687     10.22820     13.33227        -0.741388      0.211610     -1.543436
      3.26916     -3.69978      2.66353         0.333051      0.378685      0.273778
      3.20603     -3.70499      7.95386         0.521218      0.077377     -0.316522
      3.17459     -3.75360     13.08319         0.422859     -0.060092     -0.006314
      4.86642     -0.87179      2.59651         0.262282     -0.051569     -0.480257
      4.86287     -0.75170      7.86936        -0.252040     -0.565843     -0.670724
      4.86129     -0.99640     13.20947        -0.605714      0.167538     -0.671437
      6.45999      1.85453      2.56174         0.795216      1.473259      0.781026
      6.39801      1.96825      7.97111         0.656454      0.496038     -1.967097
      6.38109      1.68162     13.18143         0.575490      0.929721     -0.782830
      8.16074      4.65882      2.53418        -1.717337     -0.102040      0.439177
      8.07166      4.67061      7.79447        -0.649626     -0.508335      1.041495
      8.00801      4.62443     13.22275         0.400472     -0.235033     -0.756179
      9.71834      7.38890      2.58415        -0.139586     -0.581157      0.569009
      9.68684      7.37731      7.88860         0.195686      0.207173      0.438013
      9.55945      7.43001     13.07295         0.640672      0.220755      0.003460
      4.83037     -6.43351      2.65044        -0.439838      1.064562     -0.592217
      4.94781     -6.50487      7.75560        -1.443646      1.748947      0.362572
      4.91816     -6.57430     13.02863        -1.360400     -0.017216      0.246612
      6.46433     -3.56905      2.51517         0.373263     -1.688623      0.839731
      6.43446     -3.43595      7.80474         0.700525     -1.774547      0.269973
      6.43093     -3.89543     13.00172        -0.264416      1.139737      0.060237
      8.15302     -0.83236      2.54257        -0.549605      0.042374      0.584076
      8.07576     -0.69923      7.81823         0.063106     -1.183173      0.365163
      7.85732     -0.94654     13.23059         1.918247     -0.465244     -1.843694
      9.80819      1.89669      2.56537        -0.714322     -0.740411     -0.074334
      9.63331      1.98624      7.82693         0.690444     -1.004432      0.690472
      9.68506      1.89996     13.13303        -0.726672     -0.114400     -0.337697
     11.34191      4.63331      2.57386        -0.654415      0.760184      0.907789
     11.30625      4.64676      7.82172        -0.123029      0.129190      1.157664
     11.20983      4.77376     13.15698         0.606590     -1.609153     -1.075852
      6.46718     -9.28100      2.67469        -0.668796     -0.236873     -0.871813
      6.42971     -9.30299      7.85415        -0.209718     -0.338411     -0.229974
      6.43350     -9.30301     13.10150        -0.593026     -1.109293      0.831544
      8.04173     -6.44240      2.71332        -0.025114      0.429582     -1.573333
      8.01867     -6.44444      7.86253         0.441711      0.479598     -0.330826
      7.93969     -6.62565     13.12844         1.650280      0.703945     -0.223203
      9.68178     -3.75503      2.63943        -0.144164      1.053739      0.672499
      9.65459     -3.60196      7.92039        -0.537097     -0.482628     -0.151860
      9.70011     -3.73731     13.11281        -0.827360     -0.055387     -0.437791
     11.25392     -0.92766      2.52227         0.584733     -1.242191      1.331774
     11.18738     -0.90504      7.82696         0.415854     -0.960233      0.339153
     11.22298     -1.03719     13.23455        -0.391656      0.659816     -1.439762
     12.87592      1.81938      2.53185         0.633542      0.360629      0.897010
     12.80467      1.80642      7.87066         0.616694      0.034162     -0.020951
     12.82951      1.69712     13.02315        -0.746672      2.111054      0.667794
      8.05721    -12.15005      2.52061         0.184949     -0.031216      0.903724
      8.03560    -12.09820      7.81063        -0.103975     -0.455260      0.486222
      8.02490    -12.12139     12.96026         0.511360      0.722690      1.367634
      9.54909     -9.33505      2.68652         1.060222     -0.576694     -0.059372
      9.58957     -9.30558      7.90688         0.472542      0.236356      0.271603
      9.71804     -9.22168     13.18350        -0.576231     -0.341396     -0.692731
     11.24379     -6.51560      2.67296        -0.379159     -0.294271     -0.709698
     11.20870     -6.49997      7.88935         0.132009     -0.577263     -0.484007
     11.32138     -6.55229     13.14875        -1.323664      0.472042      0.089762
     12.86585     -3.79800      2.67658         0.258877      0.725394     -0.554698
     12.92806     -3.75146      7.87281        -0.769500      0.527277      0.017268
     12.81170     -3.70395     13.02972         0.504814     -0.482792      0.445585
     14.46637     -0.96245      2.71705         0.096814      0.132935     -0.582216
     14.46422     -1.01376      7.85800         0.739088      0.671990      0.708761
     14.55454     -0.83752     13.05718        -1.138158     -1.174481      0.204672
      1.66127      0.85114      1.95390        -0.626850      0.160925     -0.646503
      1.67073      0.90956      7.24053        -0.391619      0.439822      0.114733
      1.60734      0.91934     12.39011         0.148087      0.124287     -0.031521
      3.16447      3.67038      2.06054        -0.132067      1.026676     -0.785186
      3.16187      3.78277      7.24813         0.429276     -0.670370     -0.207982
      3.25422      3.78829     12.41444        -0.239993     -0.221157      0.701110
      4.77204      6.51580      1.99038         0.119360     -0.551774     -0.419207
      4.83707      6.50995      7.26350        -0.808515      0.248269      0.552533
      4.85036      6.44973     12.47092        -0.397050      0.171942     -0.303658
      6.41108      9.21680      1.91461         0.114447      0.670562      1.253766
      6.49222      9.31321      7.19933        -0.571773     -0.465453     -0.459067
      6.43907      9.38817     12.41530         0.282832     -0.318909      0.885080
      8.01818     12.04335      2.05384         0.604699      0.104715     -0.265730
      8.12028     12.06419      7.24304        -0.458242      0.060349     -0.236601
      8.08694     12.09977     12.61724         0.245475     -0.457431     -0.773918
      3.24109     -1.80751      2.03723         0.263200     -0.741814     -0.099979
      3.26928     -1.81113      7.28670         0.656253     -0.008952      0.637654
      3.34841     -1.88748     12.46475        -1.419015     -0.010773      0.122481
      4.87967      0.98695      1.95825        -1.036799     -0.524448     -0.605547
      4.88119      1.06401      7.15217        -0.245276     -0.313242      0.048677
      4.73692      0.87119     12.49704         0.531676     -0.028026      0.071025
      6.41205      3.79138      1.91947         0.565590     -0.670075      0.819135
      6.40251      3.81358      7.21889         1.233824     -0.927011     -1.071998
      6.47839      3.57322     12.60973        -0.655252      0.309081     -0.592108
      8.04911      6.52900      1.98090         0.605514     -0.202201     -0.576130
      8.07560      6.49572      7.20692        -0.123395      0.730483     -0.135417
      7.91927      6.46584     12.47727         0.988092     -0.297248      0.141233
      9.72966      9.23422      2.10407        -0.417839      0.860534     -0.814134
      9.73416      9.22785      7.23963        -0.541430      0.412835     -0.244495
      9.58022      9.33039     12.48086         0.169179     -0.734360     -0.321621
      4.84841     -4.54043      1.84862         0.269191     -0.773736      0.542921
      4.86556     -4.48507      7.22192         0.141427     -0.995282      0.249110
      4.78006     -4.75089     12.38498         0.320927      0.586942      0.042857
      6.51679     -1.78106      1.91029        -0.388002      0.997166     -0.240761
      6.45710     -1.61022      7.15752         0.120417     -0.095663      0.093795
      6.39109     -1.94779     12.40494         0.144181      0.268073      1.551739
      8.12585      1.04456      1.92311         0.226658     -0.513884      0.042714
      8.04286      1.12511      7.21007        -0.455849     -0.024365      0.008289
      8.08130      0.85733     12.47889        -0.883698      0.569996      1.013539
      9.71188      3.71477      1.95229         0.779668      0.245017     -0.537527
      9.70359      3.77247      7.19631        -0.418903      0.479916     -0.728520
      9.63185      3.74641     12.47038         0.014541     -0.016957      0.060655
     11.34786      6.49305      1.93252        -0.416864      0.193283      0.174890
     11.35332      6.49019      7.25413        -0.590706      0.612277     -0.571237
     11.24674      6.56415     12.43487        -0.152726     -0.097315     -0.253128
      6.40312     -7.36424      2.09621         0.839442     -0.889766     -0.374992
      6.46592     -7.42169      7.17829         0.787695     -1.034725     -0.786495
      6.43248     -7.54474     12.32778         0.094175      0.452447      0.067871
      8.14171     -4.60545      1.89789        -1.436955     -0.489393      0.377335
      8.08281     -4.56624      7.19873        -0.678627      0.239430      0.775293
      8.07674     -4.73396     12.47966         0.095338      0.010725     -0.137877
      9.66915     -1.91160      1.96650        -0.024245      0.503709     -0.690961
      9.58027     -1.81873      7.15194         0.217228      0.863913      0.834870
      9.55559     -1.81586     12.54725        -0.001323     -0.814481      0.201285
     11.34260      0.83288      1.87075        -0.807486      1.598549     -0.285832
     11.17906      0.90039      7.22977         0.291952      1.167922     -0.742469
     11.15128      0.82608     12.49924         0.879059     -0.187626     -0.542973
     12.87975      3.71884      1.95149         0.878352     -0.546723      0.304175
     12.84072      3.68468      7.23037         0.980818     -0.144952     -0.454384
     12.83301      3.68646     12.51358        -0.094836     -0.136887     -0.154122
      8.00213    -10.26375      1.96138         0.044174     -0.051574      0.213777
      8.04304    -10.24105      7.21344        -0.387837      0.041867      0.338584
      8.07389    -10.21738     12.53158         0.285497      0.170716     -0.390523
      9.57129     -7.52804      2.05435         0.540100      1.350274      0.395263
      9.58718     -7.47244      7.21823         0.462828      0.692505     -0.011475
      9.65026     -7.40283     12.45307         0.082508     -0.327232      0.029981
     11.26025     -4.66083      2.01352         0.210419     -0.466258     -0.116980
     11.21195     -4.62949      7.29441         0.539714      0.041489     -0.115068
     11.23468     -4.69747     12.43620         0.527775     -0.145953     -0.519474
     12.91397     -1.89927      1.99873        -0.462996     -0.518413     -0.067495
     12.83295     -1.84935      7.24822        -0.214631     -0.776079     -0.484798
     12.82996     -1.84534     12.51909         0.528321      0.522467     -0.597370
     14.47635      0.86732      1.93589         0.299566      0.061734     -0.151254
     14.45981      0.88901      7.20593         0.063805      0.044825      0.105581
     14.45851      0.97886     12.32814         0.188490     -0.779865      1.343413
      1.60709     -0.96092      4.68078        -0.270692      0.054184     -0.284468
      1.58291     -1.03034      9.94509         0.497314      0.272793     -0.901259
      1.63953     -1.01995     15.07488        -0.584091      0.267524      0.483103
      3.17534      1.91962      4.55491         0.048158     -0.335532      0.392359
      3.20198      1.81489      9.79233         0.367818     -0.524517      0.607092
      3.21806      1.85070     15.03822        -0.351841      0.307235     -0.143900
      4.77911      4.73992      4.60217        -0.151584     -0.202487      0.331093
      4.91023      4.50346      9.85942        -0.850106      0.742684      0.050382
      4.83448      4.53297     15.10086        -0.510516      0.209986     -0.097487
      6.41044      7.39245      4.63238         0.506243      0.091995     -0.943867
      6.45352      7.38831      9.84717        -0.349829      0.256645     -0.370852
      6.41507      7.41330     15.05678        -0.051927     -0.044825     -0.450061
      8.05469     10.13716      4.57720        -0.032128     -0.635895      0.181515
      8.08225     10.21710      9.79444        -0.472517     -0.540858      0.525541
      8.07947     10.15185     15.24469        -0.210415      0.512222      0.316097
      3.25384     -3.59733      4.64900        -0.054948      0.069173     -0.118902
      3.20994     -3.70725      9.95811         0.258751     -0.234733     -1.113957
      3.16174     -3.73710     15.08824         0.209603      0.018975     -0.148466
      4.83946     -0.71121      4.53164        -0.317209     -0.804693      0.661648
      4.85027     -0.84074      9.78457         0.166577     -1.472729      0.417243
      4.79159     -0.97836     15.15800         0.043266      0.175183     -0.453606
      6.50845      2.05692      4.56157        -0.185943     -1.463253     -0.273387
      6.40999      1.79885      9.85324         0.217447     -0.400531      0.981594
      6.41312      1.69985     15.10888        -0.023627      0.738346     -0.216594
      8.14973      4.75608      4.50641        -0.392148     -0.586220      0.660398
      8.00416      4.50867      9.82140        -0.103368      0.192243      0.065118
      8.00301      4.54972     15.16882         0.584382      0.095077     -0.186126
      9.72136      7.44580      4.57590        -0.168186     -0.069062     -0.253153
      9.62579      7.33867      9.89933        -0.828423      0.353807     -0.611141
      9.65602      7.34233     15.07258        -0.384137      0.347747      0.102904
      4.86711     -6.39278      4.60775        -0.458720      0.214424      0.209242
      4.83247     -6.53970      9.68621         0.198605     -0.429662      1.281870
      4.87465     -6.51199     15.01106        -0.287003     -0.904269      0.376379
      6.47940     -3.50169      4.55597        -0.089424     -0.263521     -0.035863
      6.47474     -3.66611      9.78063        -0.183994      0.670834      0.638794
      6.45385     -3.77345     14.97039         0.312640      0.960971      0.238869
      8.13566     -0.64097      4.55815        -0.930168     -0.513516     -0.249607
      8.08556     -0.85318      9.80758        -0.870868     -0.329329     -0.025978
      8.01377     -0.92853     15.11684         0.422191     -0.247010      0.297019
      9.83136      2.04695      4.53203        -0.689856     -1.691269     -0.115889
      9.63168      1.81229      9.77099        -0.412786     -0.270502      0.947801
      9.63221      1.80524     15.09514         0.568159      0.461081     -0.577721
     11.34794      4.78540      4.59049        -0.219504     -0.589968     -0.455140
     11.23427      4.55853      9.85231         0.451237      0.722011     -0.804484
     11.24971      4.59362     15.10657         0.162007      0.722142     -0.358046
      6.49765     -9.31811      4.61827        -0.364977      0.980571     -0.159204
      6.43447     -9.41555      9.82041        -0.120083      0.333421     -0.122588
      6.38003     -9.27516     15.17570         0.609350      0.044007     -0.899698
      8.01085     -6.40856      4.60436         0.674253     -0.073423      0.942876
      8.02798     -6.45501      9.84497         0.610721     -0.634083     -0.423962
      8.03699     -6.50729     15.11071        -0.050637     -0.438555      0.004508
      9.65535     -3.51810      4.60877        -0.123933     -0.598370     -0.014668
      9.66888     -3.63804      9.90557        -0.077206     -0.150375     -0.435577
      9.70847     -3.73560     15.06795         0.188808     -0.182104     -0.133041
     11.31267     -0.80791      4.55247         0.647107     -0.434740     -0.129819
     11.19961     -0.99101      9.81406        -0.443822     -0.058889     -0.279949
     11.25027     -1.07145     15.13556        -0.278328      0.862624      0.243806
     12.96092      1.94335      4.56378        -0.130345     -0.415578     -0.225336
     12.76835      1.77430      9.84890         0.334809      0.217918      0.067083
     12.77658      1.80734     15.04478         1.150808      0.235693     -0.367077
      8.12713    -12.05935      4.57900        -0.196582      0.182317     -0.287142
      7.99002    -12.11241      9.80598         0.466992      0.536050      0.027953
      8.05840    -12.14218     15.00583        -0.117107      0.451449      0.102594
      9.70024     -9.24582      4.64826        -1.225674     -0.443743     -0.605724
      9.67070     -9.34854      9.90866        -0.151530      0.419912     -0.922695
      9.65400     -9.30532     15.14806        -0.127836      0.068917     -0.102599
     11.20894     -6.44125      4.59951         0.515729     -0.193731      0.833139
     11.31766     -6.57859      9.82627        -0.245898     -0.207745      0.328283
     11.22325     -6.54559     15.14345         0.680918     -0.271988      0.027075
     12.76668     -3.77142      4.62129         0.806228     -0.435766      0.269355
     12.85229     -3.76124      9.84145         0.329746      0.028919      0.129656
     12.84029     -3.74721     15.01821         0.065586      0.263145      0.475422
     14.47995     -0.97609      4.66877         0.391004      0.100789     -0.153607
     14.43851     -1.00181      9.90602         0.017459     -0.309612     -0.236270
     14.43383     -0.93831     15.02314         0.337782     -0.088506      0.475501
 -----------------------------------------------------------------------------------
    total drift:                               -0.003168     -0.003982     -0.022234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.66711929 eV

  energy  without entropy=    -1810.66711929  energy(sigma->0) =    -1810.66711929
 
 d Force =-0.2931895E-01[-0.858E-01, 0.271E-01]  d Energy =-0.2913578E-01-0.183E-03
 d Force = 0.3018800E+00[ 0.642E-01, 0.540E+00]  d Ewald  = 0.3018137E+00 0.664E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0944


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.700987    1.099659
  FORCE total and by dimension   19.046651    2.143399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         712561405                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.667119  see above
  kinetic energy EKIN   =        12.391008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1798.276111 eV

  maximum distance moved by ions :      0.93E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   324.409
 mean temperature <T/S>/<1/S>  :   324.409

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2652: real time      0.3076
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135930.16 KBytes
  max/ min on nodes  :       6983.35       4301.45

    ORTHCH:  cpu time      0.2818: real time      0.2840
    POTLOK:  cpu time      0.0854: real time      0.0862
    EDDIAG:  cpu time      0.2827: real time      0.2851
     LOOP+:  cpu time     12.0953: real time     12.2457
    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):    11719.912
                            User time (sec):    11701.818
                          System time (sec):       18.094
                         Elapsed time (sec):    11878.321
  
                   Maximum memory used (kb):      706984.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5818909
                          Major page faults:           14
                 Voluntary context switches:       546600
